1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene

C27H29BrO — CID 143961126

IUPAC1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene
SMILESCCCOc1ccc(/C(Cc2ccc(Br)cc2)=C(/CC)C2=CC=CC=CC2)cc1
InChIInChI=1S/C27H29BrO/c1-3-19-29-25-17-13-23(14-18-25)27(20-21-11-15-24(28)16-12-21)26(4-2)22-9-7-5-6-8-10-22/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-
InChIKeyWVZBBFQBRLKRGZ-RQZHXJHFSA-N
MW449.43 g/mol
LogP8.09
Rot. Bonds8

About 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene

1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene (PubChem CID 143961126) has the molecular formula C27H29BrO and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene
PubChem CID143961126
Molecular FormulaC27H29BrO
Molecular Weight449.43 g/mol
Exact Mass448.14
IUPAC Name1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene
SMILESCCCOc1ccc(/C(Cc2ccc(Br)cc2)=C(/CC)C2=CC=CC=CC2)cc1
InChIInChI=1S/C27H29BrO/c1-3-19-29-25-17-13-23(14-18-25)27(20-21-11-15-24(28)16-12-21)26(4-2)22-9-7-5-6-8-10-22/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-
InChIKeyWVZBBFQBRLKRGZ-RQZHXJHFSA-N
XLogP8.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene with MolForge

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Related Compounds

1-bromo-4-[(Z)-2-cyclopenta-1,3-dien-1-yl-1-phenylbut-1-enyl]benzene
CID 101481272
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CID 58229205
1-bromo-4-[(Z)-4-(4-bromophenyl)hex-3-en-3-yl]benzene
CID 6376326
N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine
CID 91042186
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
CID 102058066
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
(2,4-dibromophenyl)-(4-propoxyphenyl)methanone
CID 107944442
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene?
The IUPAC name of 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene (CID 143961126) is 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene?
The canonical SMILES for 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene is CCCOc1ccc(/C(Cc2ccc(Br)cc2)=C(/CC)C2=CC=CC=CC2)cc1.
What is the InChIKey of 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene?
The InChIKey is WVZBBFQBRLKRGZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H29BrO/c1-3-19-29-25-17-13-23(14-18-25)27(20-21-11-15-24(28)16-12-21)26(4-2)22-9-7-5-6-8-10-22/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-.
What are the key properties of 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene?
1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene has a molecular weight of 449.43 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-bromophenyl)-2-(4-propoxyphenyl)pent-2-en-3-yl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143961126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).