[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate

C27H22Cl2N2O4 — CID 19124487

IUPAC[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C27H22Cl2N2O4/c1-2-3-12-33-23-7-5-4-6-19(23)25-20-11-9-17(14-24(20)35-26(31)21(25)15-30)34-27(32)18-10-8-16(28)13-22(18)29/h4-11,13-14,25H,2-3,12,31H2,1H3
InChIKeyNIGANNFSCOBBBF-UHFFFAOYSA-N
MW509.39 g/mol
LogP6.61
Rot. Bonds7

About [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate

[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19124487) has the molecular formula C27H22Cl2N2O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
PubChem CID19124487
Molecular FormulaC27H22Cl2N2O4
Molecular Weight509.39 g/mol
Exact Mass508.10
IUPAC Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C27H22Cl2N2O4/c1-2-3-12-33-23-7-5-4-6-19(23)25-20-11-9-17(14-24(20)35-26(31)21(25)15-30)34-27(32)18-10-8-16(28)13-22(18)29/h4-11,13-14,25H,2-3,12,31H2,1H3
InChIKeyNIGANNFSCOBBBF-UHFFFAOYSA-N
XLogP6.61
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.61
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-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129064
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19128376
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19129009
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121467
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128063
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19124487) is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate is CCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The InChIKey is NIGANNFSCOBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4/c1-2-3-12-33-23-7-5-4-6-19(23)25-20-11-9-17(14-24(20)35-26(31)21(25)15-30)34-27(32)18-10-8-16(28)13-22(18)29/h4-11,13-14,25H,2-3,12,31H2,1H3.
What are the key properties of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 509.39 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19124487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).