4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

C32H29N3O3 — CID 91279141

About 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91279141) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
• PubChem CID: 91279141
• Molecular Formula: C32H29N3O3
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.22
• IUPAC Name: 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
• SMILES: [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C1C#N
• InChI: InChI=1S/C32H29N3O3/c1-35(2)25-14-15-26-29(18-25)38-32(34)27(19-33)31(26)24-13-16-28(36-20-22-9-5-3-6-10-22)30(17-24)37-21-23-11-7-4-8-12-23/h3-18,27,31,34H,20-21H2,1-2H3/b34-32-
• InChIKey: MKBAKUAGHFENIX-YJKCNMNRSA-N
• XLogP: 6.55
• TPSA: 78.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.55
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-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?

The IUPAC name of 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 91279141) is 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.

What is the SMILES notation for 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?

The canonical SMILES for 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C1C#N.

What is the InChIKey of 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?

The InChIKey is MKBAKUAGHFENIX-YJKCNMNRSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-35(2)25-14-15-26-29(18-25)38-32(34)27(19-33)31(26)24-13-16-28(36-20-22-9-5-3-6-10-22)30(17-24)37-21-23-11-7-4-8-12-23/h3-18,27,31,34H,20-21H2,1-2H3/b34-32-.

What are the key properties of 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?

4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 503.60 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91279141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).