4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol

C21H22ClNO5 — CID 142912928

IUPAC4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol
SMILES[H]/N=C1/C(c2cc(OC)c(OC)c(OC)c2)=C(c2ccc(OC)c(Cl)c2)CC1O
InChIInChI=1S/C21H22ClNO5/c1-25-16-6-5-11(7-14(16)22)13-10-15(24)20(23)19(13)12-8-17(26-2)21(28-4)18(9-12)27-3/h5-9,15,23-24H,10H2,1-4H3/b23-20+
InChIKeyFJWQQSKAFOSALM-BSYVCWPDSA-N
MW403.86 g/mol
LogP4.07
Rot. Bonds6

About 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol

4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol (PubChem CID 142912928) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol
PubChem CID142912928
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol
SMILES[H]/N=C1/C(c2cc(OC)c(OC)c(OC)c2)=C(c2ccc(OC)c(Cl)c2)CC1O
InChIInChI=1S/C21H22ClNO5/c1-25-16-6-5-11(7-14(16)22)13-10-15(24)20(23)19(13)12-8-17(26-2)21(28-4)18(9-12)27-3/h5-9,15,23-24H,10H2,1-4H3/b23-20+
InChIKeyFJWQQSKAFOSALM-BSYVCWPDSA-N
XLogP4.07
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol (CID 142912928) is 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol is [H]/N=C1/C(c2cc(OC)c(OC)c(OC)c2)=C(c2ccc(OC)c(Cl)c2)CC1O.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
The InChIKey is FJWQQSKAFOSALM-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-25-16-6-5-11(7-14(16)22)13-10-15(24)20(23)19(13)12-8-17(26-2)21(28-4)18(9-12)27-3/h5-9,15,23-24H,10H2,1-4H3/b23-20+.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol has a molecular weight of 403.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol is sourced from PubChem (CID 142912928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).