(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone

C24H29NO4 — CID 71870514

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CCCC2CC(O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H29NO4/c1-4-9-18-14-19(15-22(28-2)23(18)29-3)24(27)25-13-8-12-20(25)16-21(26)17-10-6-5-7-11-17/h4-7,10-11,14-15,20-21,26H,1,8-9,12-13,16H2,2-3H3
InChIKeyINIXDEZQJFJJMJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.16
Rot. Bonds8

About (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone

(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone (PubChem CID 71870514) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
PubChem CID71870514
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CCCC2CC(O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H29NO4/c1-4-9-18-14-19(15-22(28-2)23(18)29-3)24(27)25-13-8-12-20(25)16-21(26)17-10-6-5-7-11-17/h4-7,10-11,14-15,20-21,26H,1,8-9,12-13,16H2,2-3H3
InChIKeyINIXDEZQJFJJMJ-UHFFFAOYSA-N
XLogP4.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97000799
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
(2-chloro-4-pyridinyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97081158
[2-(dimethylamino)-4-pyridinyl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472375
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
CID 111472354
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3-aminophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119816945
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 43062738
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone (CID 71870514) is (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone is C=CCc1cc(C(=O)N2CCCC2CC(O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is INIXDEZQJFJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-4-9-18-14-19(15-22(28-2)23(18)29-3)24(27)25-13-8-12-20(25)16-21(26)17-10-6-5-7-11-17/h4-7,10-11,14-15,20-21,26H,1,8-9,12-13,16H2,2-3H3.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71870514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).