2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid

C27H35BrClNO4 — CID 22237462

IUPAC2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCC(=O)O)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C27H35BrClNO4/c1-2-3-4-5-6-7-8-9-10-11-15-30-27(33)21-17-23(20-13-12-14-22(29)16-20)26(24(28)18-21)34-19-25(31)32/h12-14,16-18H,2-11,15,19H2,1H3,(H,30,33)(H,31,32)
InChIKeyKOORFQRQGDPSGU-UHFFFAOYSA-N
MW552.94 g/mol
LogP7.88
Rot. Bonds16

About 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid

2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid (PubChem CID 22237462) has the molecular formula C27H35BrClNO4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
PubChem CID22237462
Molecular FormulaC27H35BrClNO4
Molecular Weight552.94 g/mol
Exact Mass551.14
IUPAC Name2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCC(=O)O)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C27H35BrClNO4/c1-2-3-4-5-6-7-8-9-10-11-15-30-27(33)21-17-23(20-13-12-14-22(29)16-20)26(24(28)18-21)34-19-25(31)32/h12-14,16-18H,2-11,15,19H2,1H3,(H,30,33)(H,31,32)
InChIKeyKOORFQRQGDPSGU-UHFFFAOYSA-N
XLogP7.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate
CID 91000972
3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide
CID 54359123
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141
2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
CID 22237699
3-bromo-N-dodecylbenzamide
CID 603918
4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-pentylbenzamide
CID 44763412
4-bromo-N-hexyl-3,5-dimethoxybenzamide
CID 32646709
3-bromo-4-tert-butyl-N-heptylbenzamide
CID 3399174
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid (CID 22237462) is 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid is CCCCCCCCCCCCNC(=O)c1cc(Br)c(OCC(=O)O)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid?
The InChIKey is KOORFQRQGDPSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrClNO4/c1-2-3-4-5-6-7-8-9-10-11-15-30-27(33)21-17-23(20-13-12-14-22(29)16-20)26(24(28)18-21)34-19-25(31)32/h12-14,16-18H,2-11,15,19H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid?
2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid has a molecular weight of 552.94 g/mol, XLogP of 7.88, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid is sourced from PubChem (CID 22237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).