2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid

C24H22ClNO4 — CID 142162867

IUPAC2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid
SMILES[H]/N=C(\c1ccccc1)c1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(CCC)c1O
InChIInChI=1S/C24H22ClNO4/c1-2-9-17-21(27)18(20(26)15-10-5-3-6-11-15)14-19(25)23(17)30-22(24(28)29)16-12-7-4-8-13-16/h3-8,10-14,22,26-27H,2,9H2,1H3,(H,28,29)/b26-20+
InChIKeyDENMMIGPWCKGJC-LHLOQNFPSA-N
MW423.90 g/mol
LogP5.62
Rot. Bonds8

About 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid

2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid (PubChem CID 142162867) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid
PubChem CID142162867
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid
SMILES[H]/N=C(\c1ccccc1)c1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(CCC)c1O
InChIInChI=1S/C24H22ClNO4/c1-2-9-17-21(27)18(20(26)15-10-5-3-6-11-15)14-19(25)23(17)30-22(24(28)29)16-12-7-4-8-13-16/h3-8,10-14,22,26-27H,2,9H2,1H3,(H,28,29)/b26-20+
InChIKeyDENMMIGPWCKGJC-LHLOQNFPSA-N
XLogP5.62
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate
CID 142162799
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
N'-amino-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-phenylethanimidamide
CID 142162896
2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
CID 146789544
2-(2-chloro-6-pyrrol-1-ylphenoxy)-2-phenylacetic acid
CID 10616223
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
CID 10202354
2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
CID 87954125
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206
(2R)-2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 42177498
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid
CID 19080428
methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate
CID 19385677

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid (CID 142162867) is 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid is [H]/N=C(\c1ccccc1)c1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(CCC)c1O.
What is the InChIKey of 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid?
The InChIKey is DENMMIGPWCKGJC-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-2-9-17-21(27)18(20(26)15-10-5-3-6-11-15)14-19(25)23(17)30-22(24(28)29)16-12-7-4-8-13-16/h3-8,10-14,22,26-27H,2,9H2,1H3,(H,28,29)/b26-20+.
What are the key properties of 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid?
2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid has a molecular weight of 423.90 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 142162867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).