[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate

C28H28N2O6 — CID 19186599

IUPAC[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCC(C)C)c(=O)oc3c2)cc1
InChIInChI=1S/C28H28N2O6/c1-4-5-12-34-22-9-6-19(7-10-22)13-21(16-29)27(32)35-23-11-8-20-14-24(26(31)30-17-18(2)3)28(33)36-25(20)15-23/h6-11,13-15,18H,4-5,12,17H2,1-3H3,(H,30,31)/b21-13+
InChIKeyROIHNNQIVLABRP-FYJGNVAPSA-N
MW488.54 g/mol
LogP4.87
Rot. Bonds10

About [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 19186599) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID19186599
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCC(C)C)c(=O)oc3c2)cc1
InChIInChI=1S/C28H28N2O6/c1-4-5-12-34-22-9-6-19(7-10-22)13-21(16-29)27(32)35-23-11-8-20-14-24(26(31)30-17-18(2)3)28(33)36-25(20)15-23/h6-11,13-15,18H,4-5,12,17H2,1-3H3,(H,30,31)/b21-13+
InChIKeyROIHNNQIVLABRP-FYJGNVAPSA-N
XLogP4.87
TPSA118.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 19186540
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19186573
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19186578
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
CID 19212582
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate (CID 19186599) is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate is CCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCC(C)C)c(=O)oc3c2)cc1.
What is the InChIKey of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is ROIHNNQIVLABRP-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-4-5-12-34-22-9-6-19(7-10-22)13-21(16-29)27(32)35-23-11-8-20-14-24(26(31)30-17-18(2)3)28(33)36-25(20)15-23/h6-11,13-15,18H,4-5,12,17H2,1-3H3,(H,30,31)/b21-13+.
What are the key properties of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate?
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 488.54 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 19186599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).