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

C31H30N2O4 — CID 121332700

IUPAC3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1cccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C31H30N2O4/c1-20-9-7-12-24(17-20)32-30(36)33-26-19-22(21-10-8-11-23(18-21)29(34)35)15-16-28(26)37-27-14-6-5-13-25(27)31(2,3)4/h5-19H,1-4H3,(H,34,35)(H2,32,33,36)
InChIKeyXKRKCLXACCAXIS-UHFFFAOYSA-N
MW494.59 g/mol
LogP8.09
Rot. Bonds6

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

3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121332700) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121332700
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1cccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C31H30N2O4/c1-20-9-7-12-24(17-20)32-30(36)33-26-19-22(21-10-8-11-23(18-21)29(34)35)15-16-28(26)37-27-14-6-5-13-25(27)31(2,3)4/h5-19H,1-4H3,(H,34,35)(H2,32,33,36)
InChIKeyXKRKCLXACCAXIS-UHFFFAOYSA-N
XLogP8.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332661
4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121332744
3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid
CID 121332733
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
2-(2-tert-butylphenoxy)-N-(3-methylphenyl)propanamide
CID 53266482
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
3-amino-4-(2-tert-butylphenoxy)benzoic acid
CID 63423267
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(2-tert-butylphenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 108991730
1-(5-bromo-2-methoxyphenyl)-3-(3-methylphenyl)urea
CID 47322508
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121332700) is 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1cccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)c1.
What is the InChIKey of 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is XKRKCLXACCAXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-20-9-7-12-24(17-20)32-30(36)33-26-19-22(21-10-8-11-23(18-21)29(34)35)15-16-28(26)37-27-14-6-5-13-25(27)31(2,3)4/h5-19H,1-4H3,(H,34,35)(H2,32,33,36).
What are the key properties of 3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid?
3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 494.59 g/mol, XLogP of 8.09, 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-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121332700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).