4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile

C30H24ClFN2O4 — CID 91934222

About 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile

4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile (PubChem CID 91934222) has the molecular formula C30H24ClFN2O4 and a molecular weight of 530.98 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
• PubChem CID: 91934222
• Molecular Formula: C30H24ClFN2O4
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.14
• IUPAC Name: 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
• SMILES: [H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(OCc3c(F)cccc3Cl)c(OC)c2)C1C#N
• InChI: InChI=1S/C30H24ClFN2O4/c1-36-26-13-18(10-11-25(26)37-16-21-22(31)8-5-9-23(21)32)28-20(15-33)30(34)38-27-14-19(12-24(35)29(27)28)17-6-3-2-4-7-17/h2-11,13,19-20,28,34H,12,14,16H2,1H3/b34-30-
• InChIKey: PTNHMKVEHFTHLC-BVNFUTIRSA-N
• XLogP: 6.70
• TPSA: 92.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?

The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile (CID 91934222) is 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile.

What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?

The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile is [H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(OCc3c(F)cccc3Cl)c(OC)c2)C1C#N.

What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?

The InChIKey is PTNHMKVEHFTHLC-BVNFUTIRSA-N. The full InChI is InChI=1S/C30H24ClFN2O4/c1-36-26-13-18(10-11-25(26)37-16-21-22(31)8-5-9-23(21)32)28-20(15-33)30(34)38-27-14-19(12-24(35)29(27)28)17-6-3-2-4-7-17/h2-11,13,19-20,28,34H,12,14,16H2,1H3/b34-30-.

What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?

4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile has a molecular weight of 530.98 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile is sourced from PubChem (CID 91934222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).