2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid

C28H30FNO5 — CID 66774701

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2F)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H30FNO5/c1-19-25(34-2)16-23(17-26(19)35-3)28(33)30(14-6-8-22-7-4-5-9-24(22)29)18-21-12-10-20(11-13-21)15-27(31)32/h4-5,7,9-13,16-17H,6,8,14-15,18H2,1-3H3,(H,31,32)
InChIKeyBSJYWLDRPGBCPU-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.05
Rot. Bonds11

About 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid (PubChem CID 66774701) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
PubChem CID66774701
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2F)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H30FNO5/c1-19-25(34-2)16-23(17-26(19)35-3)28(33)30(14-6-8-22-7-4-5-9-24(22)29)18-21-12-10-20(11-13-21)15-27(31)32/h4-5,7,9-13,16-17H,6,8,14-15,18H2,1-3H3,(H,31,32)
InChIKeyBSJYWLDRPGBCPU-UHFFFAOYSA-N
XLogP5.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Firategrast
CID 9935681
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
CID 66775043
N-benzhydryl-3,5-dimethoxybenzamide
CID 873122
N-benzhydryl-3,5-dimethoxy-4-methylbenzamide
CID 4852309
N-(3,3-diphenylpropyl)-3,5-dimethoxybenzamide
CID 1529542
2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
CID 9958483
2-[4-[[3-Phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid
CID 23079111
3'-Methoxy-N-(3-methoxybenzyl)-N-methylbiphenyl-4-carboxamide
CID 56933761
2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773644
3-[3-[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]propoxy]benzoic acid
CID 66773671
2-[2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66773977
3-[2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 66774424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid (CID 66774701) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid is COc1cc(C(=O)N(CCCc2ccccc2F)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
The InChIKey is BSJYWLDRPGBCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-19-25(34-2)16-23(17-26(19)35-3)28(33)30(14-6-8-22-7-4-5-9-24(22)29)18-21-12-10-20(11-13-21)15-27(31)32/h4-5,7,9-13,16-17H,6,8,14-15,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid has a molecular weight of 479.55 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 66774701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).