(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine

C25H28O — CID 177476216

IUPAC(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine
SMILESC=CC/C(=C1\CCCCc2ccccc2C(CC=C)O1)c1ccccc1
InChIInChI=1S/C25H28O/c1-3-12-22(20-14-6-5-7-15-20)25-19-11-9-17-21-16-8-10-18-23(21)24(26-25)13-4-2/h3-8,10,14-16,18,24H,1-2,9,11-13,17,19H2/b25-22-
InChIKeyKZUNIHGRTZPDIQ-LVWGJNHUSA-N
MW344.50 g/mol
LogP7.03
Rot. Bonds5

About (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine

(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine (PubChem CID 177476216) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine.

Molecular Properties

Compound Name(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine
PubChem CID177476216
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine
SMILESC=CC/C(=C1\CCCCc2ccccc2C(CC=C)O1)c1ccccc1
InChIInChI=1S/C25H28O/c1-3-12-22(20-14-6-5-7-15-20)25-19-11-9-17-21-16-8-10-18-23(21)24(26-25)13-4-2/h3-8,10,14-16,18,24H,1-2,9,11-13,17,19H2/b25-22-
InChIKeyKZUNIHGRTZPDIQ-LVWGJNHUSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine with MolForge

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Related Compounds

(1R)-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
CID 138977422
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 164898422
1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589822
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol
CID 56976990
1-phenylbut-3-ene-1-thione
CID 23072627
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
5,6,7,8,9,10-hexahydrobenzo[8]annulene-5,6-diol
CID 121014206
(5R)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-ol
CID 130614926
6-[(E)-3-chloroprop-2-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 107900940

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine?
The IUPAC name of (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine (CID 177476216) is (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine.
What is the SMILES notation for (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine?
The canonical SMILES for (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine is C=CC/C(=C1\CCCCc2ccccc2C(CC=C)O1)c1ccccc1.
What is the InChIKey of (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine?
The InChIKey is KZUNIHGRTZPDIQ-LVWGJNHUSA-N. The full InChI is InChI=1S/C25H28O/c1-3-12-22(20-14-6-5-7-15-20)25-19-11-9-17-21-16-8-10-18-23(21)24(26-25)13-4-2/h3-8,10,14-16,18,24H,1-2,9,11-13,17,19H2/b25-22-.
What are the key properties of (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine?
(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine has a molecular weight of 344.50 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine is sourced from PubChem (CID 177476216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).