(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate

C20H14BrNO6 — CID 19186326

IUPAC(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc1Br
InChIInChI=1S/C20H14BrNO6/c1-26-16-6-2-11(8-15(16)21)3-7-18(23)27-13-5-4-12-9-14(19(22)24)20(25)28-17(12)10-13/h2-10H,1H3,(H2,22,24)/b7-3+
InChIKeyKCFMFWFGTTUAHB-XVNBXDOJSA-N
MW444.24 g/mol
LogP3.28
Rot. Bonds5

About (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate

(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate (PubChem CID 19186326) has the molecular formula C20H14BrNO6 and a molecular weight of 444.24 g/mol. Its IUPAC name is (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
PubChem CID19186326
Molecular FormulaC20H14BrNO6
Molecular Weight444.24 g/mol
Exact Mass443.00
IUPAC Name(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc1Br
InChIInChI=1S/C20H14BrNO6/c1-26-16-6-2-11(8-15(16)21)3-7-18(23)27-13-5-4-12-9-14(19(22)24)20(25)28-17(12)10-13/h2-10H,1H3,(H2,22,24)/b7-3+
InChIKeyKCFMFWFGTTUAHB-XVNBXDOJSA-N
XLogP3.28
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19186408
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185233
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186469
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185243
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate (CID 19186326) is (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc3cc(C(N)=O)c(=O)oc3c2)cc1Br.
What is the InChIKey of (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KCFMFWFGTTUAHB-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H14BrNO6/c1-26-16-6-2-11(8-15(16)21)3-7-18(23)27-13-5-4-12-9-14(19(22)24)20(25)28-17(12)10-13/h2-10H,1H3,(H2,22,24)/b7-3+.
What are the key properties of (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
(3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate has a molecular weight of 444.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-oxochromen-7-yl) (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19186326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).