3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid

C33H33NO7 — CID 19777441

IUPAC3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)c1
InChIInChI=1S/C33H33NO7/c35-33(36)28-19-20-29(34(37)38)31(22-28)39-21-10-2-1-9-16-27-17-11-18-30(40-23-25-12-5-3-6-13-25)32(27)41-24-26-14-7-4-8-15-26/h3-8,11-15,17-20,22H,1-2,9-10,16,21,23-24H2,(H,35,36)
InChIKeyFYMXTUYKHRBCKP-UHFFFAOYSA-N
MW555.63 g/mol
LogP7.63
Rot. Bonds16

About 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid

3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid (PubChem CID 19777441) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
PubChem CID19777441
Molecular FormulaC33H33NO7
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Name3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)c1
InChIInChI=1S/C33H33NO7/c35-33(36)28-19-20-29(34(37)38)31(22-28)39-21-10-2-1-9-16-27-17-11-18-30(40-23-25-12-5-3-6-13-25)32(27)41-24-26-14-7-4-8-15-26/h3-8,11-15,17-20,22H,1-2,9-10,16,21,23-24H2,(H,35,36)
InChIKeyFYMXTUYKHRBCKP-UHFFFAOYSA-N
XLogP7.63
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 57.63
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'}

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Related Compounds

3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid (CID 19777441) is 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(OCCCCCCc2cccc(OCc3ccccc3)c2OCc2ccccc2)c1.
What is the InChIKey of 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid?
The InChIKey is FYMXTUYKHRBCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO7/c35-33(36)28-19-20-29(34(37)38)31(22-28)39-21-10-2-1-9-16-27-17-11-18-30(40-23-25-12-5-3-6-13-25)32(27)41-24-26-14-7-4-8-15-26/h3-8,11-15,17-20,22H,1-2,9-10,16,21,23-24H2,(H,35,36).
What are the key properties of 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid?
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid has a molecular weight of 555.63 g/mol, XLogP of 7.63, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 19777441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).