[3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone

C19H23NO4 — CID 70792344

IUPAC[3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone
SMILESO=C(c1cccc(OCC2CCC(O)CC2)c1)n1ccc(CO)c1
InChIInChI=1S/C19H23NO4/c21-12-15-8-9-20(11-15)19(23)16-2-1-3-18(10-16)24-13-14-4-6-17(22)7-5-14/h1-3,8-11,14,17,21-22H,4-7,12-13H2
InChIKeyYMXVHTZCQAZKAJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.60
Rot. Bonds5

About [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone

[3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone (PubChem CID 70792344) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone
PubChem CID70792344
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone
SMILESO=C(c1cccc(OCC2CCC(O)CC2)c1)n1ccc(CO)c1
InChIInChI=1S/C19H23NO4/c21-12-15-8-9-20(11-15)19(23)16-2-1-3-18(10-16)24-13-14-4-6-17(22)7-5-14/h1-3,8-11,14,17,21-22H,4-7,12-13H2
InChIKeyYMXVHTZCQAZKAJ-UHFFFAOYSA-N
XLogP2.60
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[3-[(4-hydroxycyclohexyl)methoxy]phenyl]propan-1-one
CID 168838033
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
[4-[[3-(cyclohexylmethoxy)phenyl]methylamino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 99799358
[3-(cyclopropylmethoxymethoxy)phenyl]methanol
CID 106929767
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532
[3-(cyclopropylmethoxy)phenyl] 2-aminoacetate
CID 134226868

Frequently Asked Questions

What is the IUPAC name of [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone?
The IUPAC name of [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone (CID 70792344) is [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone.
What is the SMILES notation for [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone?
The canonical SMILES for [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone is O=C(c1cccc(OCC2CCC(O)CC2)c1)n1ccc(CO)c1.
What is the InChIKey of [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone?
The InChIKey is YMXVHTZCQAZKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c21-12-15-8-9-20(11-15)19(23)16-2-1-3-18(10-16)24-13-14-4-6-17(22)7-5-14/h1-3,8-11,14,17,21-22H,4-7,12-13H2.
What are the key properties of [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone?
[3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone has a molecular weight of 329.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hydroxycyclohexyl)methoxy]phenyl]-[3-(hydroxymethyl)pyrrol-1-yl]methanone is sourced from PubChem (CID 70792344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).