3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid

C29H33NO6 — CID 66773671

IUPAC3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid
SMILESCOc1cc(C(=O)N(CCCOc2cccc(C(=O)O)c2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C29H33NO6/c1-21-26(34-2)19-24(20-27(21)35-3)28(31)30(15-8-12-22-10-5-4-6-11-22)16-9-17-36-25-14-7-13-23(18-25)29(32)33/h4-7,10-11,13-14,18-20H,8-9,12,15-17H2,1-3H3,(H,32,33)
InChIKeyWJUITMQSMAYOCF-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.25
Rot. Bonds13

About 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid

3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid (PubChem CID 66773671) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid
PubChem CID66773671
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid
SMILESCOc1cc(C(=O)N(CCCOc2cccc(C(=O)O)c2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C29H33NO6/c1-21-26(34-2)19-24(20-27(21)35-3)28(31)30(15-8-12-22-10-5-4-6-11-22)16-9-17-36-25-14-7-13-23(18-25)29(32)33/h4-7,10-11,13-14,18-20H,8-9,12,15-17H2,1-3H3,(H,32,33)
InChIKeyWJUITMQSMAYOCF-UHFFFAOYSA-N
XLogP5.25
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid (CID 66773671) is 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid is COc1cc(C(=O)N(CCCOc2cccc(C(=O)O)c2)CCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid?
The InChIKey is WJUITMQSMAYOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-21-26(34-2)19-24(20-27(21)35-3)28(31)30(15-8-12-22-10-5-4-6-11-22)16-9-17-36-25-14-7-13-23(18-25)29(32)33/h4-7,10-11,13-14,18-20H,8-9,12,15-17H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid?
3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid has a molecular weight of 491.58 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 66773671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).