1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one

C24H27NO3 — CID 7638070

IUPAC1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-2-3-4-18-28-22-14-7-19(8-15-22)9-16-23(26)20-10-12-21(13-11-20)25-17-5-6-24(25)27/h7-16H,2-6,17-18H2,1H3/b16-9+
InChIKeyIDCYDHLMBKLAQB-CXUHLZMHSA-N
MW377.48 g/mol
LogP5.28
Rot. Bonds9

About 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (PubChem CID 7638070) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
PubChem CID7638070
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-2-3-4-18-28-22-14-7-19(8-15-22)9-16-23(26)20-10-12-21(13-11-20)25-17-5-6-24(25)27/h7-16H,2-6,17-18H2,1H3/b16-9+
InChIKeyIDCYDHLMBKLAQB-CXUHLZMHSA-N
XLogP5.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (CID 7638070) is 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is CCCCCOc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The InChIKey is IDCYDHLMBKLAQB-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-3-4-18-28-22-14-7-19(8-15-22)9-16-23(26)20-10-12-21(13-11-20)25-17-5-6-24(25)27/h7-16H,2-6,17-18H2,1H3/b16-9+.
What are the key properties of 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one has a molecular weight of 377.48 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 7638070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).