3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid

C32H28ClFN2O4 — CID 58034158

IUPAC3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N(CC3(C)COC3)c3ccccc3F)c2)cc1
InChIInChI=1S/C32H28ClFN2O4/c1-32(19-40-20-32)18-36(29-6-4-3-5-28(29)34)27-16-22(15-23(17-27)31(38)39)30(37)21-7-11-25(12-8-21)35(2)26-13-9-24(33)10-14-26/h3-17H,18-20H2,1-2H3,(H,38,39)
InChIKeyVDYYGSUSTHDAGP-UHFFFAOYSA-N
MW559.04 g/mol
LogP7.35
Rot. Bonds9

About 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid

3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid (PubChem CID 58034158) has the molecular formula C32H28ClFN2O4 and a molecular weight of 559.04 g/mol. Its IUPAC name is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid
PubChem CID58034158
Molecular FormulaC32H28ClFN2O4
Molecular Weight559.04 g/mol
Exact Mass558.17
IUPAC Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N(CC3(C)COC3)c3ccccc3F)c2)cc1
InChIInChI=1S/C32H28ClFN2O4/c1-32(19-40-20-32)18-36(29-6-4-3-5-28(29)34)27-16-22(15-23(17-27)31(38)39)30(37)21-7-11-25(12-8-21)35(2)26-13-9-24(33)10-14-26/h3-17H,18-20H2,1-2H3,(H,38,39)
InChIKeyVDYYGSUSTHDAGP-UHFFFAOYSA-N
XLogP7.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid?
The IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid (CID 58034158) is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid?
The canonical SMILES for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N(CC3(C)COC3)c3ccccc3F)c2)cc1.
What is the InChIKey of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid?
The InChIKey is VDYYGSUSTHDAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN2O4/c1-32(19-40-20-32)18-36(29-6-4-3-5-28(29)34)27-16-22(15-23(17-27)31(38)39)30(37)21-7-11-25(12-8-21)35(2)26-13-9-24(33)10-14-26/h3-17H,18-20H2,1-2H3,(H,38,39).
What are the key properties of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid?
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid has a molecular weight of 559.04 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid is sourced from PubChem (CID 58034158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).