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

C46H46N4O8 — CID 3821964

IUPAC2-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
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C=NNC(=O)Cc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NNC(=O)Cc3ccccc3)c2c1O
InChIInChI=1S/C46H46N4O8/c1-23(2)35-29-17-25(5)37(43(55)39(29)31(41(53)45(35)57)21-47-49-33(51)19-27-13-9-7-10-14-27)38-26(6)18-30-36(24(3)4)46(58)42(54)32(40(30)44(38)56)22-48-50-34(52)20-28-15-11-8-12-16-28/h7-18,21-24,53-58H,19-20H2,1-6H3,(H,49,51)(H,50,52)
InChIKeyCMPBVRXRSCQBDI-UHFFFAOYSA-N
MW782.89 g/mol
LogP8.14
Rot. Bonds11

About 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

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 (PubChem CID 3821964) has the molecular formula C46H46N4O8 and a molecular weight of 782.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3821964
Molecular FormulaC46H46N4O8
Molecular Weight782.89 g/mol
Exact Mass782.33
IUPAC Name2-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
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C=NNC(=O)Cc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NNC(=O)Cc3ccccc3)c2c1O
InChIInChI=1S/C46H46N4O8/c1-23(2)35-29-17-25(5)37(43(55)39(29)31(41(53)45(35)57)21-47-49-33(51)19-27-13-9-7-10-14-27)38-26(6)18-30-36(24(3)4)46(58)42(54)32(40(30)44(38)56)22-48-50-34(52)20-28-15-11-8-12-16-28/h7-18,21-24,53-58H,19-20H2,1-6H3,(H,49,51)(H,50,52)
InChIKeyCMPBVRXRSCQBDI-UHFFFAOYSA-N
XLogP8.14
TPSA204.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 58.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(C(C)C)c(O)c(O)c(C=NNC(=O)Cc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NNC(=O)Cc3ccccc3)c2c1O.
What is the InChIKey of 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?
The InChIKey is CMPBVRXRSCQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N4O8/c1-23(2)35-29-17-25(5)37(43(55)39(29)31(41(53)45(35)57)21-47-49-33(51)19-27-13-9-7-10-14-27)38-26(6)18-30-36(24(3)4)46(58)42(54)32(40(30)44(38)56)22-48-50-34(52)20-28-15-11-8-12-16-28/h7-18,21-24,53-58H,19-20H2,1-6H3,(H,49,51)(H,50,52).
What are the key properties of 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?
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 has a molecular weight of 782.89 g/mol, XLogP of 8.14, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3821964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).