(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate

C19H13BrO5 — CID 8663087

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H13BrO5/c20-14-3-1-2-12(8-14)4-7-18(22)24-11-13-9-19(23)25-17-10-15(21)5-6-16(13)17/h1-10,21H,11H2/b7-4+
InChIKeyVJMYWFYVHBMRAF-QPJJXVBHSA-N
MW401.21 g/mol
LogP4.02
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8663087) has the molecular formula C19H13BrO5 and a molecular weight of 401.21 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8663087
Molecular FormulaC19H13BrO5
Molecular Weight401.21 g/mol
Exact Mass399.99
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H13BrO5/c20-14-3-1-2-12(8-14)4-7-18(22)24-11-13-9-19(23)25-17-10-15(21)5-6-16(13)17/h1-10,21H,11H2/b7-4+
InChIKeyVJMYWFYVHBMRAF-QPJJXVBHSA-N
XLogP4.02
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 53232115
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (CID 8663087) is (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is VJMYWFYVHBMRAF-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H13BrO5/c20-14-3-1-2-12(8-14)4-7-18(22)24-11-13-9-19(23)25-17-10-15(21)5-6-16(13)17/h1-10,21H,11H2/b7-4+.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 401.21 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8663087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).