[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate

C18H18Br3NO3 — CID 14599975

IUPAC[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccccc1C(=O)c1[nH]c(Br)c(Br)c1Br
InChIInChI=1S/C18H18Br3NO3/c1-2-3-4-5-10-13(23)25-12-9-7-6-8-11(12)17(24)16-14(19)15(20)18(21)22-16/h6-9,22H,2-5,10H2,1H3
InChIKeyUFWQFGAIBPKRIF-UHFFFAOYSA-N
MW536.06 g/mol
LogP6.41
Rot. Bonds8

About [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate

[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate (PubChem CID 14599975) has the molecular formula C18H18Br3NO3 and a molecular weight of 536.06 g/mol. Its IUPAC name is [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate.

Molecular Properties

Compound Name[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate
PubChem CID14599975
Molecular FormulaC18H18Br3NO3
Molecular Weight536.06 g/mol
Exact Mass532.88
IUPAC Name[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccccc1C(=O)c1[nH]c(Br)c(Br)c1Br
InChIInChI=1S/C18H18Br3NO3/c1-2-3-4-5-10-13(23)25-12-9-7-6-8-11(12)17(24)16-14(19)15(20)18(21)22-16/h6-9,22H,2-5,10H2,1H3
InChIKeyUFWQFGAIBPKRIF-UHFFFAOYSA-N
XLogP6.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.06
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate?
The IUPAC name of [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate (CID 14599975) is [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate.
What is the SMILES notation for [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate?
The canonical SMILES for [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate is CCCCCCC(=O)Oc1ccccc1C(=O)c1[nH]c(Br)c(Br)c1Br.
What is the InChIKey of [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate?
The InChIKey is UFWQFGAIBPKRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br3NO3/c1-2-3-4-5-10-13(23)25-12-9-7-6-8-11(12)17(24)16-14(19)15(20)18(21)22-16/h6-9,22H,2-5,10H2,1H3.
What are the key properties of [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate?
[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate has a molecular weight of 536.06 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate is sourced from PubChem (CID 14599975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).