(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate

C18H17BrO3 — CID 19207692

IUPAC(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H17BrO3/c1-2-13-21-17-6-4-3-5-14(17)7-12-18(20)22-16-10-8-15(19)9-11-16/h3-12H,2,13H2,1H3/b12-7+
InChIKeyNKSQVQXMEVWHQL-KPKJPENVSA-N
MW361.24 g/mol
LogP4.86
Rot. Bonds6

About (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate

(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19207692) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19207692
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Name(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H17BrO3/c1-2-13-21-17-6-4-3-5-14(17)7-12-18(20)22-16-10-8-15(19)9-11-16/h3-12H,2,13H2,1H3/b12-7+
InChIKeyNKSQVQXMEVWHQL-KPKJPENVSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
[4-(4-methylphenyl)phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207703
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207710
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 102534792
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207721
(4-methyl-2-oxochromen-7-yl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207707
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate (CID 19207692) is (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C/C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is NKSQVQXMEVWHQL-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-2-13-21-17-6-4-3-5-14(17)7-12-18(20)22-16-10-8-15(19)9-11-16/h3-12H,2,13H2,1H3/b12-7+.
What are the key properties of (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 361.24 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19207692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).