[2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate

C16H16ClNO3 — CID 175287634

IUPAC[2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate
SMILESCC(=O)Oc1ccn(C2CC2)c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-10(19)21-14-8-9-18(13-6-7-13)15(14)16(20)11-2-4-12(17)5-3-11/h2-5,8-9,13,16,20H,6-7H2,1H3
InChIKeyPJYXSUYXSUCHQX-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.48
Rot. Bonds4

About [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate

[2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate (PubChem CID 175287634) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate
PubChem CID175287634
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name[2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate
SMILESCC(=O)Oc1ccn(C2CC2)c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-10(19)21-14-8-9-18(13-6-7-13)15(14)16(20)11-2-4-12(17)5-3-11/h2-5,8-9,13,16,20H,6-7H2,1H3
InChIKeyPJYXSUYXSUCHQX-UHFFFAOYSA-N
XLogP3.48
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
methyl 2-[[(5-chloro-1-methyl-6-oxo-3-pyridinyl)amino]-(4-chlorophenyl)methyl]-1-cyclopropylpyrrole-3-carboxylate
CID 90015712
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
(4-chlorophenyl) acetate
CID 13410
3-(4-chlorophenyl)-1-cyclopropyl-4-methylpyrrole-2-carboxylic acid
CID 118169853
[(1S)-2-(4-chlorophenyl)-1-cyclopropyl-2-hydroxyethyl] carbamate
CID 126599768
(1-cyclopentyl-4-oxo-5H-pyrrolo[3,2-c]pyridin-7-yl) acetate
CID 174750400
acetamide;[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-(4-chlorophenyl)methanol
CID 155706333
[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate
CID 88966732
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropylpyrrole-2-carboxamide
CID 110011756
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate?
The IUPAC name of [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate (CID 175287634) is [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate.
What is the SMILES notation for [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate?
The canonical SMILES for [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate is CC(=O)Oc1ccn(C2CC2)c1C(O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate?
The InChIKey is PJYXSUYXSUCHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10(19)21-14-8-9-18(13-6-7-13)15(14)16(20)11-2-4-12(17)5-3-11/h2-5,8-9,13,16,20H,6-7H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate?
[2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate has a molecular weight of 305.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)-hydroxymethyl]-1-cyclopropylpyrrol-3-yl] acetate is sourced from PubChem (CID 175287634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).