[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C32H21Cl3N2O4 — CID 19126878

IUPAC[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C32H21Cl3N2O4/c33-22-8-4-19(5-9-22)6-13-30(38)40-25-11-12-26-29(16-25)41-32(37)27(17-36)31(26)20-2-1-3-24(14-20)39-18-21-7-10-23(34)15-28(21)35/h1-16,31H,18,37H2/b13-6+
InChIKeyPSPHAVRJUUFPLU-AWNIVKPZSA-N
MW603.89 g/mol
LogP8.06
Rot. Bonds7

About [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19126878) has the molecular formula C32H21Cl3N2O4 and a molecular weight of 603.89 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID19126878
Molecular FormulaC32H21Cl3N2O4
Molecular Weight603.89 g/mol
Exact Mass602.06
IUPAC Name[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C32H21Cl3N2O4/c33-22-8-4-19(5-9-22)6-13-30(38)40-25-11-12-26-29(16-25)41-32(37)27(17-36)31(26)20-2-1-3-24(14-20)39-18-21-7-10-23(34)15-28(21)35/h1-16,31H,18,37H2/b13-6+
InChIKeyPSPHAVRJUUFPLU-AWNIVKPZSA-N
XLogP8.06
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19126399
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19126401
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19126870
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126912
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129780
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19129791
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19121446
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129789
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate
CID 19126357
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126327

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19126878) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is PSPHAVRJUUFPLU-AWNIVKPZSA-N. The full InChI is InChI=1S/C32H21Cl3N2O4/c33-22-8-4-19(5-9-22)6-13-30(38)40-25-11-12-26-29(16-25)41-32(37)27(17-36)31(26)20-2-1-3-24(14-20)39-18-21-7-10-23(34)15-28(21)35/h1-16,31H,18,37H2/b13-6+.
What are the key properties of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 603.89 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19126878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).