(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H17BrO4 — CID 7927821

IUPAC(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)Oc2ccc3cc(Br)ccc3c2)c1OC
InChIInChI=1S/C21H17BrO4/c1-24-19-5-3-4-14(21(19)25-2)8-11-20(23)26-18-10-7-15-12-17(22)9-6-16(15)13-18/h3-13H,1-2H3/b11-8+
InChIKeyKOAUURHONYHZHB-DHZHZOJOSA-N
MW413.27 g/mol
LogP5.24
Rot. Bonds5

About (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 7927821) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID7927821
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)Oc2ccc3cc(Br)ccc3c2)c1OC
InChIInChI=1S/C21H17BrO4/c1-24-19-5-3-4-14(21(19)25-2)8-11-20(23)26-18-10-7-15-12-17(22)9-6-16(15)13-18/h3-13H,1-2H3/b11-8+
InChIKeyKOAUURHONYHZHB-DHZHZOJOSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
2-(4-methoxyphenyl)ethyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845885
(E)-N-(4-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2111077
(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4237289
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 26188034
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 7927821) is (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)Oc2ccc3cc(Br)ccc3c2)c1OC.
What is the InChIKey of (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KOAUURHONYHZHB-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-24-19-5-3-4-14(21(19)25-2)8-11-20(23)26-18-10-7-15-12-17(22)9-6-16(15)13-18/h3-13H,1-2H3/b11-8+.
What are the key properties of (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 413.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7927821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).