4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride

C32H26Cl2N4O5 — CID 11786868

IUPAC4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1[N+](=O)[O-].Cl
InChIInChI=1S/C32H25ClN4O5.ClH/c1-2-40-31-16-28-26(15-29(31)37(38)39)32(23(17-34)18-35-28)36-24-10-13-30(27(33)14-24)42-20-22-8-11-25(12-9-22)41-19-21-6-4-3-5-7-21;/h3-16,18H,2,19-20H2,1H3,(H,35,36);1H
InChIKeyMLRUSCQQPZRHHY-UHFFFAOYSA-N
MW617.49 g/mol
LogP8.39
Rot. Bonds11

About 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride

4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride (PubChem CID 11786868) has the molecular formula C32H26Cl2N4O5 and a molecular weight of 617.49 g/mol. Its IUPAC name is 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
PubChem CID11786868
Molecular FormulaC32H26Cl2N4O5
Molecular Weight617.49 g/mol
Exact Mass616.13
IUPAC Name4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1[N+](=O)[O-].Cl
InChIInChI=1S/C32H25ClN4O5.ClH/c1-2-40-31-16-28-26(15-29(31)37(38)39)32(23(17-34)18-35-28)36-24-10-13-30(27(33)14-24)42-20-22-8-11-25(12-9-22)41-19-21-6-4-3-5-7-21;/h3-16,18H,2,19-20H2,1H3,(H,35,36);1H
InChIKeyMLRUSCQQPZRHHY-UHFFFAOYSA-N
XLogP8.39
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.49
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496563
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 72963993
N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide
CID 175117010
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile
CID 161335811
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
CID 69260779
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471289
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
CID 134556449
S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate
CID 135251923
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
CID 118927925
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
CID 145220736

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride (CID 11786868) is 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
The InChIKey is MLRUSCQQPZRHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O5.ClH/c1-2-40-31-16-28-26(15-29(31)37(38)39)32(23(17-34)18-35-28)36-24-10-13-30(27(33)14-24)42-20-22-8-11-25(12-9-22)41-19-21-6-4-3-5-7-21;/h3-16,18H,2,19-20H2,1H3,(H,35,36);1H.
What are the key properties of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride has a molecular weight of 617.49 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11786868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).