3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid

C34H51NO7 — CID 19091760

IUPAC3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2cccc([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIInChI=1S/C34H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-41-32-25-29(34(36)37)26-33(28-32)42-24-19-23-40-31-21-18-20-30(27-31)35(38)39/h18,20-21,25-28H,2-17,19,22-24H2,1H3,(H,36,37)
InChIKeyYDNAKGLPMPKRLE-UHFFFAOYSA-N
MW585.78 g/mol
LogP9.78
Rot. Bonds26

About 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid

3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid (PubChem CID 19091760) has the molecular formula C34H51NO7 and a molecular weight of 585.78 g/mol. Its IUPAC name is 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid.

Molecular Properties

Compound Name3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
PubChem CID19091760
Molecular FormulaC34H51NO7
Molecular Weight585.78 g/mol
Exact Mass585.37
IUPAC Name3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2cccc([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIInChI=1S/C34H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-41-32-25-29(34(36)37)26-33(28-32)42-24-19-23-40-31-21-18-20-30(27-31)35(38)39/h18,20-21,25-28H,2-17,19,22-24H2,1H3,(H,36,37)
InChIKeyYDNAKGLPMPKRLE-UHFFFAOYSA-N
XLogP9.78
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 59.78
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

1-nitro-3-octoxybenzene
CID 3442932
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
CID 18951535
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-tetradecoxybenzoate
CID 168826216
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-nitrobenzoic acid;non-1-ene
CID 67066663

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid?
The IUPAC name of 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid (CID 19091760) is 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid.
What is the SMILES notation for 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid?
The canonical SMILES for 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid is CCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2cccc([N+](=O)[O-])c2)cc(C(=O)O)c1.
What is the InChIKey of 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid?
The InChIKey is YDNAKGLPMPKRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-41-32-25-29(34(36)37)26-33(28-32)42-24-19-23-40-31-21-18-20-30(27-31)35(38)39/h18,20-21,25-28H,2-17,19,22-24H2,1H3,(H,36,37).
What are the key properties of 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid?
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid has a molecular weight of 585.78 g/mol, XLogP of 9.78, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid is sourced from PubChem (CID 19091760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).