2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid

C20H18ClNO4S — CID 118222160

IUPAC2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid
SMILESCOC1=CC=C(Cc2cc(CC(=O)O)c(-c3ccc(Cl)cc3)s2)C(=NO)C1
InChIInChI=1S/C20H18ClNO4S/c1-26-16-7-4-13(18(11-16)22-25)8-17-9-14(10-19(23)24)20(27-17)12-2-5-15(21)6-3-12/h2-7,9,25H,8,10-11H2,1H3,(H,23,24)
InChIKeyGHGSIONDYNSREP-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid

2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid (PubChem CID 118222160) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid
PubChem CID118222160
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid
SMILESCOC1=CC=C(Cc2cc(CC(=O)O)c(-c3ccc(Cl)cc3)s2)C(=NO)C1
InChIInChI=1S/C20H18ClNO4S/c1-26-16-7-4-13(18(11-16)22-25)8-17-9-14(10-19(23)24)20(27-17)12-2-5-15(21)6-3-12/h2-7,9,25H,8,10-11H2,1H3,(H,23,24)
InChIKeyGHGSIONDYNSREP-UHFFFAOYSA-N
XLogP4.93
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid (CID 118222160) is 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid is COC1=CC=C(Cc2cc(CC(=O)O)c(-c3ccc(Cl)cc3)s2)C(=NO)C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid?
The InChIKey is GHGSIONDYNSREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-26-16-7-4-13(18(11-16)22-25)8-17-9-14(10-19(23)24)20(27-17)12-2-5-15(21)6-3-12/h2-7,9,25H,8,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid has a molecular weight of 403.89 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-[(6-hydroxyimino-4-methoxycyclohexa-1,3-dien-1-yl)methyl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 118222160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).