[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate

C28H25ClN2O4 — CID 19121467

IUPAC[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Cl)cc1
InChIInChI=1S/C28H25ClN2O4/c1-2-3-6-15-33-19-11-9-18(10-12-19)28(32)34-20-13-14-22-25(16-20)35-27(31)23(17-30)26(22)21-7-4-5-8-24(21)29/h4-5,7-14,16,26H,2-3,6,15,31H2,1H3
InChIKeyPVKDJIMNVXZNDG-UHFFFAOYSA-N
MW488.97 g/mol
LogP6.35
Rot. Bonds8

About [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate (PubChem CID 19121467) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
PubChem CID19121467
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Cl)cc1
InChIInChI=1S/C28H25ClN2O4/c1-2-3-6-15-33-19-11-9-18(10-12-19)28(32)34-20-13-14-22-25(16-20)35-27(31)23(17-30)26(22)21-7-4-5-8-24(21)29/h4-5,7-14,16,26H,2-3,6,15,31H2,1H3
InChIKeyPVKDJIMNVXZNDG-UHFFFAOYSA-N
XLogP6.35
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
CID 19122582
[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-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129406
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
The IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate (CID 19121467) is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate.
What is the SMILES notation for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
The canonical SMILES for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Cl)cc1.
What is the InChIKey of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
The InChIKey is PVKDJIMNVXZNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-2-3-6-15-33-19-11-9-18(10-12-19)28(32)34-20-13-14-22-25(16-20)35-27(31)23(17-30)26(22)21-7-4-5-8-24(21)29/h4-5,7-14,16,26H,2-3,6,15,31H2,1H3.
What are the key properties of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate?
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate has a molecular weight of 488.97 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate is sourced from PubChem (CID 19121467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).