3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid

C31H29ClN2O4 — CID 121332617

IUPAC3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(Cl)cc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C31H29ClN2O4/c1-19-9-12-24(13-10-19)33-30(37)34-26-18-20(21-15-22(29(35)36)17-23(32)16-21)11-14-28(26)38-27-8-6-5-7-25(27)31(2,3)4/h5-18H,1-4H3,(H,35,36)(H2,33,34,37)
InChIKeyGPBFZCYJYRLJBU-UHFFFAOYSA-N
MW529.04 g/mol
LogP8.75
Rot. Bonds6

About 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid

3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid (PubChem CID 121332617) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid
PubChem CID121332617
Molecular FormulaC31H29ClN2O4
Molecular Weight529.04 g/mol
Exact Mass528.18
IUPAC Name3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(Cl)cc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C31H29ClN2O4/c1-19-9-12-24(13-10-19)33-30(37)34-26-18-20(21-15-22(29(35)36)17-23(32)16-21)11-14-28(26)38-27-8-6-5-7-25(27)31(2,3)4/h5-18H,1-4H3,(H,35,36)(H2,33,34,37)
InChIKeyGPBFZCYJYRLJBU-UHFFFAOYSA-N
XLogP8.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid?
The IUPAC name of 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid (CID 121332617) is 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid?
The canonical SMILES for 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3cc(Cl)cc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid?
The InChIKey is GPBFZCYJYRLJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-19-9-12-24(13-10-19)33-30(37)34-26-18-20(21-15-22(29(35)36)17-23(32)16-21)11-14-28(26)38-27-8-6-5-7-25(27)31(2,3)4/h5-18H,1-4H3,(H,35,36)(H2,33,34,37).
What are the key properties of 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid?
3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid has a molecular weight of 529.04 g/mol, XLogP of 8.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid is sourced from PubChem (CID 121332617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).