ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate

C16H19BrO3 — CID 10640806

IUPACethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\c2c(cccc2OC)CC1(Br)CC
InChIInChI=1S/C16H19BrO3/c1-4-16(17)10-11-7-6-8-13(19-3)15(11)12(16)9-14(18)20-5-2/h6-9H,4-5,10H2,1-3H3/b12-9+
InChIKeyBRHICVONRYXTLM-FMIVXFBMSA-N
MW339.23 g/mol
LogP3.74
Rot. Bonds4

About ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate

ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate (PubChem CID 10640806) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate
PubChem CID10640806
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Nameethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\c2c(cccc2OC)CC1(Br)CC
InChIInChI=1S/C16H19BrO3/c1-4-16(17)10-11-7-6-8-13(19-3)15(11)12(16)9-14(18)20-5-2/h6-9H,4-5,10H2,1-3H3/b12-9+
InChIKeyBRHICVONRYXTLM-FMIVXFBMSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-(6-methoxy-1,2-dihydro-3-benzoxepin-5-ylidene)acetate
CID 11076245
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
CID 21137916
ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
CID 125464204
ethyl (2E)-2-(4-hydroxy-8-methoxy-3,4-dihydrochromen-2-ylidene)acetate
CID 102264281

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate (CID 10640806) is ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate is CCOC(=O)/C=C1\c2c(cccc2OC)CC1(Br)CC.
What is the InChIKey of ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate?
The InChIKey is BRHICVONRYXTLM-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-4-16(17)10-11-7-6-8-13(19-3)15(11)12(16)9-14(18)20-5-2/h6-9H,4-5,10H2,1-3H3/b12-9+.
What are the key properties of ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate?
ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate has a molecular weight of 339.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-bromo-2-ethyl-7-methoxy-3H-inden-1-ylidene)acetate is sourced from PubChem (CID 10640806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).