[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene

C33H32N2O4 — CID 143878356

IUPAC[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene
SMILESCOc1cc2nccc(Cc3ccc(NOC=O)cc3C)c2cc1OC.Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H20N2O4.C13H12/c1-13-8-16(22-26-12-23)5-4-14(13)9-15-6-7-21-18-11-20(25-3)19(24-2)10-17(15)18;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h4-8,10-12,22H,9H2,1-3H3;2-10H,1H3
InChIKeyBVBCONOOCANBOP-UHFFFAOYSA-N
MW520.63 g/mol
LogP7.31
Rot. Bonds8

About [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene

[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene (PubChem CID 143878356) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene.

Molecular Properties

Compound Name[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene
PubChem CID143878356
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene
SMILESCOc1cc2nccc(Cc3ccc(NOC=O)cc3C)c2cc1OC.Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H20N2O4.C13H12/c1-13-8-16(22-26-12-23)5-4-14(13)9-15-6-7-21-18-11-20(25-3)19(24-2)10-17(15)18;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h4-8,10-12,22H,9H2,1-3H3;2-10H,1H3
InChIKeyBVBCONOOCANBOP-UHFFFAOYSA-N
XLogP7.31
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene?
The IUPAC name of [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene (CID 143878356) is [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene.
What is the SMILES notation for [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene?
The canonical SMILES for [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene is COc1cc2nccc(Cc3ccc(NOC=O)cc3C)c2cc1OC.Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene?
The InChIKey is BVBCONOOCANBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4.C13H12/c1-13-8-16(22-26-12-23)5-4-14(13)9-15-6-7-21-18-11-20(25-3)19(24-2)10-17(15)18;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h4-8,10-12,22H,9H2,1-3H3;2-10H,1H3.
What are the key properties of [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene?
[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene has a molecular weight of 520.63 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6,7-dimethoxyquinolin-4-yl)methyl]-3-methylanilino] formate;1-methyl-3-phenylbenzene is sourced from PubChem (CID 143878356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).