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

C32H32N2O5 — CID 121332744

IUPAC4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3cccc(C)c3)c2)ccc1C(=O)O
InChIInChI=1S/C32H32N2O5/c1-20-9-8-10-23(17-20)33-31(37)34-26-18-21(22-13-15-24(30(35)36)29(19-22)38-5)14-16-28(26)39-27-12-7-6-11-25(27)32(2,3)4/h6-19H,1-5H3,(H,35,36)(H2,33,34,37)
InChIKeyOTVBJQVXXCCGRI-UHFFFAOYSA-N
MW524.62 g/mol
LogP8.10
Rot. Bonds7

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

4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid (PubChem CID 121332744) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
PubChem CID121332744
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3cccc(C)c3)c2)ccc1C(=O)O
InChIInChI=1S/C32H32N2O5/c1-20-9-8-10-23(17-20)33-31(37)34-26-18-21(22-13-15-24(30(35)36)29(19-22)38-5)14-16-28(26)39-27-12-7-6-11-25(27)32(2,3)4/h6-19H,1-5H3,(H,35,36)(H2,33,34,37)
InChIKeyOTVBJQVXXCCGRI-UHFFFAOYSA-N
XLogP8.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332700
3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332661
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
CID 121332658
1-(5-bromo-2-methoxyphenyl)-3-(3-methylphenyl)urea
CID 47322508
1-(2-tert-butylphenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 108991730
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
CID 121332686
2-(2-tert-butylphenoxy)-N-(3-methylphenyl)propanamide
CID 53266482
5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid
CID 161382820
1-(2-methoxy-5-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50829918
5-[3-[(2-fluorophenyl)carbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phenyl]-2-methoxybenzoic acid
CID 121332569
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid (CID 121332744) is 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3cccc(C)c3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
The InChIKey is OTVBJQVXXCCGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-20-9-8-10-23(17-20)33-31(37)34-26-18-21(22-13-15-24(30(35)36)29(19-22)38-5)14-16-28(26)39-27-12-7-6-11-25(27)32(2,3)4/h6-19H,1-5H3,(H,35,36)(H2,33,34,37).
What are the key properties of 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid?
4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid has a molecular weight of 524.62 g/mol, XLogP of 8.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 121332744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).