2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C31H29NO3S — CID 66774974

IUPAC2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCSc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO3S/c1-36-27-19-17-26(18-20-27)30(33)32(21-7-10-23-8-3-2-4-9-23)22-24-13-15-25(16-14-24)28-11-5-6-12-29(28)31(34)35/h2-6,8-9,11-20H,7,10,21-22H2,1H3,(H,34,35)
InChIKeyMDYGEPWEJHALIJ-UHFFFAOYSA-N
MW495.64 g/mol
LogP7.05
Rot. Bonds10

About 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774974) has the molecular formula C31H29NO3S and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774974
Molecular FormulaC31H29NO3S
Molecular Weight495.64 g/mol
Exact Mass495.19
IUPAC Name2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCSc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO3S/c1-36-27-19-17-26(18-20-27)30(33)32(21-7-10-23-8-3-2-4-9-23)22-24-13-15-25(16-14-24)28-11-5-6-12-29(28)31(34)35/h2-6,8-9,11-20H,7,10,21-22H2,1H3,(H,34,35)
InChIKeyMDYGEPWEJHALIJ-UHFFFAOYSA-N
XLogP7.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774974) is 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is CSc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is MDYGEPWEJHALIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3S/c1-36-27-19-17-26(18-20-27)30(33)32(21-7-10-23-8-3-2-4-9-23)22-24-13-15-25(16-14-24)28-11-5-6-12-29(28)31(34)35/h2-6,8-9,11-20H,7,10,21-22H2,1H3,(H,34,35).
What are the key properties of 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 495.64 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).