[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

C26H19BrCl2N2O4 — CID 19128231

IUPAC[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C26H19BrCl2N2O4/c1-2-8-33-24-20(28)10-15(11-21(24)29)26(32)34-17-6-7-18-22(12-17)35-25(31)19(13-30)23(18)14-4-3-5-16(27)9-14/h3-7,9-12,23H,2,8,31H2,1H3
InChIKeyAPLUYJZEFZPXOC-UHFFFAOYSA-N
MW574.26 g/mol
LogP6.98
Rot. Bonds6

About [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19128231) has the molecular formula C26H19BrCl2N2O4 and a molecular weight of 574.26 g/mol. Its IUPAC name is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
PubChem CID19128231
Molecular FormulaC26H19BrCl2N2O4
Molecular Weight574.26 g/mol
Exact Mass571.99
IUPAC Name[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C26H19BrCl2N2O4/c1-2-8-33-24-20(28)10-15(11-21(24)29)26(32)34-17-6-7-18-22(12-17)35-25(31)19(13-30)23(18)14-4-3-5-16(27)9-14/h3-7,9-12,23H,2,8,31H2,1H3
InChIKeyAPLUYJZEFZPXOC-UHFFFAOYSA-N
XLogP6.98
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.26
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128855
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128039
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19127967
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125549
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19129791
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128063
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121706
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129456
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19129503
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19128376

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?
The IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19128231) is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.
What is the SMILES notation for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?
The canonical SMILES for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1Cl.
What is the InChIKey of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?
The InChIKey is APLUYJZEFZPXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrCl2N2O4/c1-2-8-33-24-20(28)10-15(11-21(24)29)26(32)34-17-6-7-18-22(12-17)35-25(31)19(13-30)23(18)14-4-3-5-16(27)9-14/h3-7,9-12,23H,2,8,31H2,1H3.
What are the key properties of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 574.26 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19128231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).