7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

C42H40N2O8 — CID 137183450

IUPAC7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESC=CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(O)c12
InChIInChI=1S/C42H40N2O8/c1-9-29-24(42(52)44(43-29)23-12-10-20(6)11-13-23)16-27-34-25(30(18(2)3)40(50)36(27)46)14-21(7)32(38(34)48)33-22(8)15-26-31(19(4)5)41(51)37(47)28(17-45)35(26)39(33)49/h9-19,46-51H,1H2,2-8H3/b24-16-
InChIKeyCOOGCLGNXYVZSS-JLPGSUDCSA-N
MW700.79 g/mol
LogP8.85
Rot. Bonds7

About 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (PubChem CID 137183450) has the molecular formula C42H40N2O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID137183450
Molecular FormulaC42H40N2O8
Molecular Weight700.79 g/mol
Exact Mass700.28
IUPAC Name7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESC=CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(O)c12
InChIInChI=1S/C42H40N2O8/c1-9-29-24(42(52)44(43-29)23-12-10-20(6)11-13-23)16-27-34-25(30(18(2)3)40(50)36(27)46)14-21(7)32(38(34)48)33-22(8)15-26-31(19(4)5)41(51)37(47)28(17-45)35(26)39(33)49/h9-19,46-51H,1H2,2-8H3/b24-16-
InChIKeyCOOGCLGNXYVZSS-JLPGSUDCSA-N
XLogP8.85
TPSA171.12 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde with MolForge

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Related Compounds

7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;propane
CID 142615425
7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 25201041
7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;pentanoic acid
CID 11585342
7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 137183469
3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
CID 135531361
[(E)-[7-[8-[(E)-(carbamoylhydrazinylidene)methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]urea
CID 135699345
2-phenyl-N-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[[(2-phenylacetyl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetamide
CID 3821964
2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 155805872
4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid
CID 135801348
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688

Frequently Asked Questions

What is the IUPAC name of 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The IUPAC name of 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (CID 137183450) is 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The canonical SMILES for 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is C=CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(O)c12.
What is the InChIKey of 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The InChIKey is COOGCLGNXYVZSS-JLPGSUDCSA-N. The full InChI is InChI=1S/C42H40N2O8/c1-9-29-24(42(52)44(43-29)23-12-10-20(6)11-13-23)16-27-34-25(30(18(2)3)40(50)36(27)46)14-21(7)32(38(34)48)33-22(8)15-26-31(19(4)5)41(51)37(47)28(17-45)35(26)39(33)49/h9-19,46-51H,1H2,2-8H3/b24-16-.
What are the key properties of 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 700.79 g/mol, XLogP of 8.85, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-[(Z)-[3-ethenyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 137183450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).