[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate

C32H34N2O4 — CID 19125821

IUPAC[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
SMILESCCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C32H34N2O4/c1-5-6-9-18-36-27-11-8-7-10-24(27)29-25-17-16-23(19-28(25)38-30(34)26(29)20-33)37-31(35)21-12-14-22(15-13-21)32(2,3)4/h7-8,10-17,19,29H,5-6,9,18,34H2,1-4H3
InChIKeyAFSHJTXSIRPMNI-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.99
Rot. Bonds8

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

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate (PubChem CID 19125821) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
PubChem CID19125821
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
SMILESCCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C32H34N2O4/c1-5-6-9-18-36-27-11-8-7-10-24(27)29-25-17-16-23(19-28(25)38-30(34)26(29)20-33)37-31(35)21-12-14-22(15-13-21)32(2,3)4/h7-8,10-17,19,29H,5-6,9,18,34H2,1-4H3
InChIKeyAFSHJTXSIRPMNI-UHFFFAOYSA-N
XLogP6.99
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.99
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-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19124863
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[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] 4-propoxybenzoate
CID 19121146
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19129009
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129491
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate (CID 19125821) is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate is CCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The InChIKey is AFSHJTXSIRPMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-5-6-9-18-36-27-11-8-7-10-24(27)29-25-17-16-23(19-28(25)38-30(34)26(29)20-33)37-31(35)21-12-14-22(15-13-21)32(2,3)4/h7-8,10-17,19,29H,5-6,9,18,34H2,1-4H3.
What are the key properties of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 510.63 g/mol, XLogP of 6.99, 8 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-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 19125821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).