4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid

C17H22BrNO6 — CID 131977445

IUPAC4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(OCCCCCBr)c(OC)cc1C(=O)O
InChIInChI=1S/C17H22BrNO6/c1-3-8-25-17(22)19-13-11-15(24-9-6-4-5-7-18)14(23-2)10-12(13)16(20)21/h3,10-11H,1,4-9H2,2H3,(H,19,22)(H,20,21)
InChIKeyIGRYYIPDVDEVFP-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.07
Rot. Bonds11

About 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid

4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid (PubChem CID 131977445) has the molecular formula C17H22BrNO6 and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
PubChem CID131977445
Molecular FormulaC17H22BrNO6
Molecular Weight416.27 g/mol
Exact Mass415.06
IUPAC Name4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(OCCCCCBr)c(OC)cc1C(=O)O
InChIInChI=1S/C17H22BrNO6/c1-3-8-25-17(22)19-13-11-15(24-9-6-4-5-7-18)14(23-2)10-12(13)16(20)21/h3,10-11H,1,4-9H2,2H3,(H,19,22)(H,20,21)
InChIKeyIGRYYIPDVDEVFP-UHFFFAOYSA-N
XLogP4.07
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
methyl 4-[4-[(2S)-2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 145325720
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
[2-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamic acid
CID 122639531
2-(carbamoylamino)-5-methoxy-4-(4-methylpentoxy)benzoic acid
CID 167221886
prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
CID 140735973
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 167718002
2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167742474
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid (CID 131977445) is 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid is C=CCOC(=O)Nc1cc(OCCCCCBr)c(OC)cc1C(=O)O.
What is the InChIKey of 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is IGRYYIPDVDEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO6/c1-3-8-25-17(22)19-13-11-15(24-9-6-4-5-7-18)14(23-2)10-12(13)16(20)21/h3,10-11H,1,4-9H2,2H3,(H,19,22)(H,20,21).
What are the key properties of 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid?
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 416.27 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 131977445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).