4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid

C16H18BrNO4 — CID 70511809

IUPAC4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid
SMILESCCc1ccc(C(C#N)(CCC(=O)O)CCC(=O)O)c(Br)c1
InChIInChI=1S/C16H18BrNO4/c1-2-11-3-4-12(13(17)9-11)16(10-18,7-5-14(19)20)8-6-15(21)22/h3-4,9H,2,5-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyCXWBKSGOGSABCL-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.50
Rot. Bonds8

About 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid

4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid (PubChem CID 70511809) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid
PubChem CID70511809
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid
SMILESCCc1ccc(C(C#N)(CCC(=O)O)CCC(=O)O)c(Br)c1
InChIInChI=1S/C16H18BrNO4/c1-2-11-3-4-12(13(17)9-11)16(10-18,7-5-14(19)20)8-6-15(21)22/h3-4,9H,2,5-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyCXWBKSGOGSABCL-UHFFFAOYSA-N
XLogP3.50
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-4-phenylheptanoic acid
CID 13260830
4-(4-aminophenyl)-4-cyanohexanoic acid
CID 22921469
2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 70548367
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
CID 20984887
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058
1-(2-bromo-5-ethylphenyl)ethanone
CID 83988474
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
CID 101140343

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid?
The IUPAC name of 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid (CID 70511809) is 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid.
What is the SMILES notation for 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid?
The canonical SMILES for 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid is CCc1ccc(C(C#N)(CCC(=O)O)CCC(=O)O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid?
The InChIKey is CXWBKSGOGSABCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-2-11-3-4-12(13(17)9-11)16(10-18,7-5-14(19)20)8-6-15(21)22/h3-4,9H,2,5-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid?
4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid has a molecular weight of 368.23 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid is sourced from PubChem (CID 70511809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).