(Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one

C29H27NO — CID 21152102

IUPAC(Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C(=C(/C1=Cc2ccccc2CC1)c1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C29H27NO/c31-29(30-19-9-10-20-30)28(24-14-5-2-6-15-24)27(23-12-3-1-4-13-23)26-18-17-22-11-7-8-16-25(22)21-26/h1-8,11-16,21H,9-10,17-20H2/b28-27+
InChIKeyKYXQBPWGQOXNKL-BYYHNAKLSA-N
MW405.54 g/mol
LogP6.25
Rot. Bonds4

About (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one

(Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 21152102) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID21152102
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name(Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C(=C(/C1=Cc2ccccc2CC1)c1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C29H27NO/c31-29(30-19-9-10-20-30)28(24-14-5-2-6-15-24)27(23-12-3-1-4-13-23)26-18-17-22-11-7-8-16-25(22)21-26/h1-8,11-16,21H,9-10,17-20H2/b28-27+
InChIKeyKYXQBPWGQOXNKL-BYYHNAKLSA-N
XLogP6.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydronaphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 102580684
1H-inden-2-yl(pyrrolidin-1-yl)methanone
CID 166438542
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
5-hydroxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 83829420
cyclohexanecarboxylic acid;1H-indene-2-carboxylic acid
CID 175507946
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine-4-carboxylic acid
CID 142898403
1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol
CID 139194610
1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
CID 102205481

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 21152102) is (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C(=C(/C1=Cc2ccccc2CC1)c1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is KYXQBPWGQOXNKL-BYYHNAKLSA-N. The full InChI is InChI=1S/C29H27NO/c31-29(30-19-9-10-20-30)28(24-14-5-2-6-15-24)27(23-12-3-1-4-13-23)26-18-17-22-11-7-8-16-25(22)21-26/h1-8,11-16,21H,9-10,17-20H2/b28-27+.
What are the key properties of (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
(Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 405.54 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydronaphthalen-2-yl)-2,3-diphenyl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 21152102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).