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

C21H22FNO5 — CID 142912930

IUPAC4-(3-fluoro-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(F)c2)CC1O
InChIInChI=1S/C21H22FNO5/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+
InChIKeySNRKYHMFKOZQBP-BSYVCWPDSA-N
MW387.41 g/mol
LogP3.56
Rot. Bonds6

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

4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol (PubChem CID 142912930) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol
PubChem CID142912930
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name4-(3-fluoro-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(F)c2)CC1O
InChIInChI=1S/C21H22FNO5/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+
InChIKeySNRKYHMFKOZQBP-BSYVCWPDSA-N
XLogP3.56
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.56
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-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol (CID 142912930) is 4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
The canonical SMILES for 4-(3-fluoro-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(F)c2)CC1O.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
The InChIKey is SNRKYHMFKOZQBP-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H22FNO5/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-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol?
4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol has a molecular weight of 387.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-2-imino-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-ol is sourced from PubChem (CID 142912930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).