2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid

C29H33NO6 — CID 66775150

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C29H33NO6/c1-21-26(34-2)17-24(18-27(21)35-3)29(33)30(16-8-7-11-22-9-5-4-6-10-22)19-23-12-14-25(15-13-23)36-20-28(31)32/h4-6,9-10,12-15,17-18H,7-8,11,16,19-20H2,1-3H3,(H,31,32)
InChIKeyBITAYMUUSWSMNW-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.14
Rot. Bonds13

About 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid (PubChem CID 66775150) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid
PubChem CID66775150
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C29H33NO6/c1-21-26(34-2)17-24(18-27(21)35-3)29(33)30(16-8-7-11-22-9-5-4-6-10-22)19-23-12-14-25(15-13-23)36-20-28(31)32/h4-6,9-10,12-15,17-18H,7-8,11,16,19-20H2,1-3H3,(H,31,32)
InChIKeyBITAYMUUSWSMNW-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
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 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid (CID 66775150) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid is COc1cc(C(=O)N(CCCCc2ccccc2)Cc2ccc(OCC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is BITAYMUUSWSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-21-26(34-2)17-24(18-27(21)35-3)29(33)30(16-8-7-11-22-9-5-4-6-10-22)19-23-12-14-25(15-13-23)36-20-28(31)32/h4-6,9-10,12-15,17-18H,7-8,11,16,19-20H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 491.58 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(4-phenylbutyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 66775150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).