7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one

C29H30FNO2 — CID 143302108

IUPAC7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=C/C=C\C(C)=C(/C)C1(c2ccccc2/C=C\C)CN2C(=O)CCC2(c2ccc(F)cc2)O1
InChIInChI=1S/C29H30FNO2/c1-5-7-11-21(3)22(4)28(26-13-9-8-12-23(26)10-6-2)20-31-27(32)18-19-29(31,33-28)24-14-16-25(30)17-15-24/h5-17H,1,18-20H2,2-4H3/b10-6-,11-7-,22-21+
InChIKeyJZGBKGQFUGJIJP-DAXRTCQJSA-N
MW443.56 g/mol
LogP6.64
Rot. Bonds6

About 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one

7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 143302108) has the molecular formula C29H30FNO2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID143302108
Molecular FormulaC29H30FNO2
Molecular Weight443.56 g/mol
Exact Mass443.23
IUPAC Name7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=C/C=C\C(C)=C(/C)C1(c2ccccc2/C=C\C)CN2C(=O)CCC2(c2ccc(F)cc2)O1
InChIInChI=1S/C29H30FNO2/c1-5-7-11-21(3)22(4)28(26-13-9-8-12-23(26)10-6-2)20-31-27(32)18-19-29(31,33-28)24-14-16-25(30)17-15-24/h5-17H,1,18-20H2,2-4H3/b10-6-,11-7-,22-21+
InChIKeyJZGBKGQFUGJIJP-DAXRTCQJSA-N
XLogP6.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3S)-3-methyl-9b-phenyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-one
CID 455114
Thiazoloisoindol-5-one deriv. 42
CID 455115
(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
(2R,9bR)-2-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]oxazol-5-one
CID 5327602
Thiazoloisoindol-5-one deriv. 40
CID 5327603
3-phenyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 3692665
3-benzyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 14320792
(2R)-2-methyl-9b-phenyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 44319132
(2S)-2-methyl-9b-phenyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 44319333

Frequently Asked Questions

What is the IUPAC name of 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 143302108) is 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one is C=C/C=C\C(C)=C(/C)C1(c2ccccc2/C=C\C)CN2C(=O)CCC2(c2ccc(F)cc2)O1.
What is the InChIKey of 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is JZGBKGQFUGJIJP-DAXRTCQJSA-N. The full InChI is InChI=1S/C29H30FNO2/c1-5-7-11-21(3)22(4)28(26-13-9-8-12-23(26)10-6-2)20-31-27(32)18-19-29(31,33-28)24-14-16-25(30)17-15-24/h5-17H,1,18-20H2,2-4H3/b10-6-,11-7-,22-21+.
What are the key properties of 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one?
7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 443.56 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 143302108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).