1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

C24H29NO3 — CID 139774917

IUPAC1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2cc(C)c(OCCN3CCCC3)c(C)c2)c1
InChIInChI=1S/C24H29NO3/c1-18-15-21(23(26)10-9-20-7-6-8-22(17-20)27-3)16-19(2)24(18)28-14-13-25-11-4-5-12-25/h6-10,15-17H,4-5,11-14H2,1-3H3
InChIKeyACXWFYUEVFVSNS-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.68
Rot. Bonds8

About 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 139774917) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID139774917
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2cc(C)c(OCCN3CCCC3)c(C)c2)c1
InChIInChI=1S/C24H29NO3/c1-18-15-21(23(26)10-9-20-7-6-8-22(17-20)27-3)16-19(2)24(18)28-14-13-25-11-4-5-12-25/h6-10,15-17H,4-5,11-14H2,1-3H3
InChIKeyACXWFYUEVFVSNS-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
(E)-1-(4-fluoro-3-methylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 39369358
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 76878265
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxyquinazoline
CID 66745885
(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
CID 159336033
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 139774917) is 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2cc(C)c(OCCN3CCCC3)c(C)c2)c1.
What is the InChIKey of 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ACXWFYUEVFVSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-18-15-21(23(26)10-9-20-7-6-8-22(17-20)27-3)16-19(2)24(18)28-14-13-25-11-4-5-12-25/h6-10,15-17H,4-5,11-14H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 379.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139774917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).