[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate

C31H26N2O6 — CID 19129401

IUPAC[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)cc1
InChIInChI=1S/C31H26N2O6/c1-2-3-6-15-36-21-11-9-19(10-12-21)28-23-14-13-22(17-27(23)38-29(33)25(28)18-32)37-30(34)24-16-20-7-4-5-8-26(20)39-31(24)35/h4-5,7-14,16-17,28H,2-3,6,15,33H2,1H3
InChIKeyYMTVGRXTVOIYMF-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.80
Rot. Bonds8

About [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (PubChem CID 19129401) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
PubChem CID19129401
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)cc1
InChIInChI=1S/C31H26N2O6/c1-2-3-6-15-36-21-11-9-19(10-12-21)28-23-14-13-22(17-27(23)38-29(33)25(28)18-32)37-30(34)24-16-20-7-4-5-8-26(20)39-31(24)35/h4-5,7-14,16-17,28H,2-3,6,15,33H2,1H3
InChIKeyYMTVGRXTVOIYMF-UHFFFAOYSA-N
XLogP5.80
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19128609
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129209
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19128273
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129833
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
CID 19121188
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121706

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (CID 19129401) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The InChIKey is YMTVGRXTVOIYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-2-3-6-15-36-21-11-9-19(10-12-21)28-23-14-13-22(17-27(23)38-29(33)25(28)18-32)37-30(34)24-16-20-7-4-5-8-26(20)39-31(24)35/h4-5,7-14,16-17,28H,2-3,6,15,33H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19129401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).