2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid

C28H24ClNO5S — CID 68618654

IUPAC2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(Cc2ccc(-c3ccc(Oc4ccccc4)cc3)c(Cl)c2)S(=O)O)cc1
InChIInChI=1S/C28H24ClNO5S/c29-27-16-22(19-30(36(33)34)18-21-8-6-20(7-9-21)17-28(31)32)10-15-26(27)23-11-13-25(14-12-23)35-24-4-2-1-3-5-24/h1-16H,17-19H2,(H,31,32)(H,33,34)
InChIKeyMNYPMLZFLNOUEK-UHFFFAOYSA-N
MW522.02 g/mol
LogP6.57
Rot. Bonds10

About 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid

2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid (PubChem CID 68618654) has the molecular formula C28H24ClNO5S and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid
PubChem CID68618654
Molecular FormulaC28H24ClNO5S
Molecular Weight522.02 g/mol
Exact Mass521.11
IUPAC Name2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(Cc2ccc(-c3ccc(Oc4ccccc4)cc3)c(Cl)c2)S(=O)O)cc1
InChIInChI=1S/C28H24ClNO5S/c29-27-16-22(19-30(36(33)34)18-21-8-6-20(7-9-21)17-28(31)32)10-15-26(27)23-11-13-25(14-12-23)35-24-4-2-1-3-5-24/h1-16H,17-19H2,(H,31,32)(H,33,34)
InChIKeyMNYPMLZFLNOUEK-UHFFFAOYSA-N
XLogP6.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516053
2-[4-(4-amino-2-chlorophenyl)phenyl]acetic acid
CID 82039332
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]acetic acid
CID 59267457
2-[4-(2-chloro-5-methoxyphenyl)phenyl]acetic acid
CID 54758883
2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59803462
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
CID 59803449
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid (CID 68618654) is 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN(Cc2ccc(-c3ccc(Oc4ccccc4)cc3)c(Cl)c2)S(=O)O)cc1.
What is the InChIKey of 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid?
The InChIKey is MNYPMLZFLNOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO5S/c29-27-16-22(19-30(36(33)34)18-21-8-6-20(7-9-21)17-28(31)32)10-15-26(27)23-11-13-25(14-12-23)35-24-4-2-1-3-5-24/h1-16H,17-19H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid?
2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid has a molecular weight of 522.02 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 68618654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).