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

C31H29FN2O4 — CID 121332634

IUPAC3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid
SMILESCc1ccccc1NC(=O)Nc1cc(-c2cc(F)cc(C(=O)O)c2)ccc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C31H29FN2O4/c1-19-9-5-7-11-25(19)33-30(37)34-26-18-20(21-15-22(29(35)36)17-23(32)16-21)13-14-28(26)38-27-12-8-6-10-24(27)31(2,3)4/h5-18H,1-4H3,(H,35,36)(H2,33,34,37)
InChIKeyIYRYKKVQFRTNBT-UHFFFAOYSA-N
MW512.58 g/mol
LogP8.23
Rot. Bonds6

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

3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid (PubChem CID 121332634) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid
PubChem CID121332634
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid
SMILESCc1ccccc1NC(=O)Nc1cc(-c2cc(F)cc(C(=O)O)c2)ccc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C31H29FN2O4/c1-19-9-5-7-11-25(19)33-30(37)34-26-18-20(21-15-22(29(35)36)17-23(32)16-21)13-14-28(26)38-27-12-8-6-10-24(27)31(2,3)4/h5-18H,1-4H3,(H,35,36)(H2,33,34,37)
InChIKeyIYRYKKVQFRTNBT-UHFFFAOYSA-N
XLogP8.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 58.23
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-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid (CID 121332634) is 3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid is Cc1ccccc1NC(=O)Nc1cc(-c2cc(F)cc(C(=O)O)c2)ccc1Oc1ccccc1C(C)(C)C.
What is the InChIKey of 3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid?
The InChIKey is IYRYKKVQFRTNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-19-9-5-7-11-25(19)33-30(37)34-26-18-20(21-15-22(29(35)36)17-23(32)16-21)13-14-28(26)38-27-12-8-6-10-24(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-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid?
3-[4-(2-tert-butylphenoxy)-3-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid has a molecular weight of 512.58 g/mol, XLogP of 8.23, 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-[(2-methylphenyl)carbamoylamino]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 121332634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).