2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol

C31H27NO8 — CID 10721199

IUPAC2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol
SMILESCOc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c3cccc(OC)c3c2O)c(O)c2c(OC)cccc12
InChIInChI=1S/C31H27NO8/c1-37-23-9-5-7-19-25(39-3)15-21(30(33)28(19)23)27(17-11-13-18(14-12-17)32(35)36)22-16-26(40-4)20-8-6-10-24(38-2)29(20)31(22)34/h5-16,27,33-34H,1-4H3
InChIKeyFVEFZOWNBZZZKC-UHFFFAOYSA-N
MW541.56 g/mol
LogP6.53
Rot. Bonds8

About 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol

2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol (PubChem CID 10721199) has the molecular formula C31H27NO8 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol.

Molecular Properties

Compound Name2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol
PubChem CID10721199
Molecular FormulaC31H27NO8
Molecular Weight541.56 g/mol
Exact Mass541.17
IUPAC Name2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol
SMILESCOc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c3cccc(OC)c3c2O)c(O)c2c(OC)cccc12
InChIInChI=1S/C31H27NO8/c1-37-23-9-5-7-19-25(39-3)15-21(30(33)28(19)23)27(17-11-13-18(14-12-17)32(35)36)22-16-26(40-4)20-8-6-10-24(38-2)29(20)31(22)34/h5-16,27,33-34H,1-4H3
InChIKeyFVEFZOWNBZZZKC-UHFFFAOYSA-N
XLogP6.53
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
CID 11662781
4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71480758
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
2-methoxy-4-nitrobenzoate
CID 6995516
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
9-chloro-5-methoxy-3-nitroacridine
CID 10708528
(1R,2R)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 136742508
ethane;2-methoxy-4-nitrophenol
CID 91188946
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
bis(4-nitrophenyl)methanol
CID 12768612
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol?
The IUPAC name of 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol (CID 10721199) is 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol.
What is the SMILES notation for 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol?
The canonical SMILES for 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol is COc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c3cccc(OC)c3c2O)c(O)c2c(OC)cccc12.
What is the InChIKey of 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol?
The InChIKey is FVEFZOWNBZZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO8/c1-37-23-9-5-7-19-25(39-3)15-21(30(33)28(19)23)27(17-11-13-18(14-12-17)32(35)36)22-16-26(40-4)20-8-6-10-24(38-2)29(20)31(22)34/h5-16,27,33-34H,1-4H3.
What are the key properties of 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol?
2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol has a molecular weight of 541.56 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol is sourced from PubChem (CID 10721199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).