(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate

C30H33NO6 — CID 19848808

IUPAC(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCC1(C)Cc2cc(OCCCCCc3ccccc3)cc(O)c2C(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C30H33NO6/c1-30(2)19-22-17-25(36-16-8-4-7-11-21-9-5-3-6-10-21)18-27(32)28(22)26(20-30)29(33)37-24-14-12-23(13-15-24)31(34)35/h3,5-6,9-10,12-15,17-18,26,32H,4,7-8,11,16,19-20H2,1-2H3
InChIKeyIRFIIOGHTSFAEV-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.75
Rot. Bonds10

About (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate

(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate (PubChem CID 19848808) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate
PubChem CID19848808
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCC1(C)Cc2cc(OCCCCCc3ccccc3)cc(O)c2C(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C30H33NO6/c1-30(2)19-22-17-25(36-16-8-4-7-11-21-9-5-3-6-10-21)18-27(32)28(22)26(20-30)29(33)37-24-14-12-23(13-15-24)31(34)35/h3,5-6,9-10,12-15,17-18,26,32H,4,7-8,11,16,19-20H2,1-2H3
InChIKeyIRFIIOGHTSFAEV-UHFFFAOYSA-N
XLogP6.75
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate
CID 13364581
trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
CID 10212219
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol
CID 102398682
5-(4-nitrophenyl)pentyl acetate
CID 101451915
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
CID 125468079
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate (CID 19848808) is (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate is CC1(C)Cc2cc(OCCCCCc3ccccc3)cc(O)c2C(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate?
The InChIKey is IRFIIOGHTSFAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-30(2)19-22-17-25(36-16-8-4-7-11-21-9-5-3-6-10-21)18-27(32)28(22)26(20-30)29(33)37-24-14-12-23(13-15-24)31(34)35/h3,5-6,9-10,12-15,17-18,26,32H,4,7-8,11,16,19-20H2,1-2H3.
What are the key properties of (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate?
(4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 8-hydroxy-3,3-dimethyl-6-(5-phenylpentoxy)-2,4-dihydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 19848808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).