[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate

C23H14ClN3O5 — CID 19122070

IUPAC[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClN3O5/c24-15-5-1-14(2-6-15)23(28)31-17-9-10-18-20(11-17)32-22(26)19(12-25)21(18)13-3-7-16(8-4-13)27(29)30/h1-11,21H,26H2
InChIKeyQNIPZHIGYCEERJ-UHFFFAOYSA-N
MW447.83 g/mol
LogP4.69
Rot. Bonds4

About [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate (PubChem CID 19122070) has the molecular formula C23H14ClN3O5 and a molecular weight of 447.83 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
PubChem CID19122070
Molecular FormulaC23H14ClN3O5
Molecular Weight447.83 g/mol
Exact Mass447.06
IUPAC Name[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClN3O5/c24-15-5-1-14(2-6-15)23(28)31-17-9-10-18-20(11-17)32-22(26)19(12-25)21(18)13-3-7-16(8-4-13)27(29)30/h1-11,21H,26H2
InChIKeyQNIPZHIGYCEERJ-UHFFFAOYSA-N
XLogP4.69
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19122112
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19122085
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19122142
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124458
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19126376

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate (CID 19122070) is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The InChIKey is QNIPZHIGYCEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O5/c24-15-5-1-14(2-6-15)23(28)31-17-9-10-18-20(11-17)32-22(26)19(12-25)21(18)13-3-7-16(8-4-13)27(29)30/h1-11,21H,26H2.
What are the key properties of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate has a molecular weight of 447.83 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 19122070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).