2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione

C25H21ClN2O3 — CID 58398258

IUPAC2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
SMILESCOc1cc(NC2=C(Cl)C(=O)c3ccccc3C2=O)ccc1CNc1ccc(C)cc1
InChIInChI=1S/C25H21ClN2O3/c1-15-7-10-17(11-8-15)27-14-16-9-12-18(13-21(16)31-2)28-23-22(26)24(29)19-5-3-4-6-20(19)25(23)30/h3-13,27-28H,14H2,1-2H3
InChIKeyHWTUNXYVOPLEHM-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.56
Rot. Bonds6

About 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione

2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione (PubChem CID 58398258) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
PubChem CID58398258
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
SMILESCOc1cc(NC2=C(Cl)C(=O)c3ccccc3C2=O)ccc1CNc1ccc(C)cc1
InChIInChI=1S/C25H21ClN2O3/c1-15-7-10-17(11-8-15)27-14-16-9-12-18(13-21(16)31-2)28-23-22(26)24(29)19-5-3-4-6-20(19)25(23)30/h3-13,27-28H,14H2,1-2H3
InChIKeyHWTUNXYVOPLEHM-UHFFFAOYSA-N
XLogP5.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione
CID 86575033
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
5-[(2-methoxyphenyl)methylamino]-2-methylisoindole-1,3-dione
CID 43823713
2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
CID 142721278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione (CID 58398258) is 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione is COc1cc(NC2=C(Cl)C(=O)c3ccccc3C2=O)ccc1CNc1ccc(C)cc1.
What is the InChIKey of 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione?
The InChIKey is HWTUNXYVOPLEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-15-7-10-17(11-8-15)27-14-16-9-12-18(13-21(16)31-2)28-23-22(26)24(29)19-5-3-4-6-20(19)25(23)30/h3-13,27-28H,14H2,1-2H3.
What are the key properties of 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione?
2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione has a molecular weight of 432.91 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 58398258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).