[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C26H21NO7 — CID 19182022

IUPAC[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)cc1
InChIInChI=1S/C26H21NO7/c1-2-31-19-9-5-17(6-10-19)7-12-24(28)33-20-11-8-18-14-22(26(30)34-23(18)15-20)25(29)27-16-21-4-3-13-32-21/h3-15H,2,16H2,1H3,(H,27,29)/b12-7+
InChIKeyCSFBUJFUDOAMPP-KPKJPENVSA-N
MW459.45 g/mol
LogP4.33
Rot. Bonds8

About [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 19182022) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID19182022
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)cc1
InChIInChI=1S/C26H21NO7/c1-2-31-19-9-5-17(6-10-19)7-12-24(28)33-20-11-8-18-14-22(26(30)34-23(18)15-20)25(29)27-16-21-4-3-13-32-21/h3-15H,2,16H2,1H3,(H,27,29)/b12-7+
InChIKeyCSFBUJFUDOAMPP-KPKJPENVSA-N
XLogP4.33
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

7-ethoxy-N-(furan-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 5262910
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185233
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185243
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 19182034
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 19182022) is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(=O)NCc4ccco4)c(=O)oc3c2)cc1.
What is the InChIKey of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is CSFBUJFUDOAMPP-KPKJPENVSA-N. The full InChI is InChI=1S/C26H21NO7/c1-2-31-19-9-5-17(6-10-19)7-12-24(28)33-20-11-8-18-14-22(26(30)34-23(18)15-20)25(29)27-16-21-4-3-13-32-21/h3-15H,2,16H2,1H3,(H,27,29)/b12-7+.
What are the key properties of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 459.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19182022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).