(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate

C16H19NO4 — CID 71987436

IUPAC(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate
SMILESCOc1ccc(OC(=O)CC(C)n2cccc2)cc1OC
InChIInChI=1S/C16H19NO4/c1-12(17-8-4-5-9-17)10-16(18)21-13-6-7-14(19-2)15(11-13)20-3/h4-9,11-12H,10H2,1-3H3
InChIKeyVTLNRDYZDFENTG-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.06
Rot. Bonds6

About (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate

(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate (PubChem CID 71987436) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate
PubChem CID71987436
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate
SMILESCOc1ccc(OC(=O)CC(C)n2cccc2)cc1OC
InChIInChI=1S/C16H19NO4/c1-12(17-8-4-5-9-17)10-16(18)21-13-6-7-14(19-2)15(11-13)20-3/h4-9,11-12H,10H2,1-3H3
InChIKeyVTLNRDYZDFENTG-UHFFFAOYSA-N
XLogP3.06
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(3,4-dimethoxyphenyl) acetate
CID 593001
(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate
CID 154018576
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
(3,4-dimethoxyphenyl) nitroformate
CID 57088583
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
CID 6428969
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate?
The IUPAC name of (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate (CID 71987436) is (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate.
What is the SMILES notation for (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate?
The canonical SMILES for (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate is COc1ccc(OC(=O)CC(C)n2cccc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate?
The InChIKey is VTLNRDYZDFENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(17-8-4-5-9-17)10-16(18)21-13-6-7-14(19-2)15(11-13)20-3/h4-9,11-12H,10H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate?
(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate is sourced from PubChem (CID 71987436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).