2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid

C24H22ClNO4 — CID 74010623

IUPAC2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1C(C)=NOCc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO4/c1-16(26-30-15-17-6-9-21(25)10-7-17)22-14-20(8-11-23(22)29-2)19-5-3-4-18(12-19)13-24(27)28/h3-12,14H,13,15H2,1-2H3,(H,27,28)
InChIKeyYHYBATORTQUHMX-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.58
Rot. Bonds8

About 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid

2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid (PubChem CID 74010623) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid
PubChem CID74010623
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1C(C)=NOCc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO4/c1-16(26-30-15-17-6-9-21(25)10-7-17)22-14-20(8-11-23(22)29-2)19-5-3-4-18(12-19)13-24(27)28/h3-12,14H,13,15H2,1-2H3,(H,27,28)
InChIKeyYHYBATORTQUHMX-UHFFFAOYSA-N
XLogP5.58
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 22930439
2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219180
2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 72534054
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
2-[3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 70910343
2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59218875
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
CID 155499378
2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 59219299
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid (CID 74010623) is 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1C(C)=NOCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid?
The InChIKey is YHYBATORTQUHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-16(26-30-15-17-6-9-21(25)10-7-17)22-14-20(8-11-23(22)29-2)19-5-3-4-18(12-19)13-24(27)28/h3-12,14H,13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid?
2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid has a molecular weight of 423.90 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 74010623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).