6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene

C38H45Cl — CID 170293192

IUPAC6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene
SMILESC=C(C)c1ccc2c(c1)CCCC(c1ccc(C)cc1Cl)=C2c1cccc(CCC2CC(CCCCC)C2)c1
InChIInChI=1S/C38H45Cl/c1-5-6-7-10-29-22-30(23-29)17-16-28-11-8-13-33(24-28)38-34-20-18-31(26(2)3)25-32(34)12-9-14-36(38)35-19-15-27(4)21-37(35)39/h8,11,13,15,18-21,24-25,29-30H,2,5-7,9-10,12,14,16-17,22-23H2,1,3-4H3
InChIKeyRFEWQDIHXKEXLO-UHFFFAOYSA-N
MW537.23 g/mol
LogP11.52
Rot. Bonds10

About 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene

6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 170293192) has the molecular formula C38H45Cl and a molecular weight of 537.23 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene
PubChem CID170293192
Molecular FormulaC38H45Cl
Molecular Weight537.23 g/mol
Exact Mass536.32
IUPAC Name6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene
SMILESC=C(C)c1ccc2c(c1)CCCC(c1ccc(C)cc1Cl)=C2c1cccc(CCC2CC(CCCCC)C2)c1
InChIInChI=1S/C38H45Cl/c1-5-6-7-10-29-22-30(23-29)17-16-28-11-8-13-33(24-28)38-34-20-18-31(26(2)3)25-32(34)12-9-14-36(38)35-19-15-27(4)21-37(35)39/h8,11,13,15,18-21,24-25,29-30H,2,5-7,9-10,12,14,16-17,22-23H2,1,3-4H3
InChIKeyRFEWQDIHXKEXLO-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.23
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 176863851
6-(2,4-dichlorophenyl)-5-[4-[(1S)-3-(5-fluoropentyl)cyclopentyl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 169239105
1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane
CID 169239236
1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
CID 170966148
3-[6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
CID 176863835
methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 169239476
3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine
CID 167303559
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene
CID 143490711
6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262503
1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 169239235

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene (CID 170293192) is 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene is C=C(C)c1ccc2c(c1)CCCC(c1ccc(C)cc1Cl)=C2c1cccc(CCC2CC(CCCCC)C2)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is RFEWQDIHXKEXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45Cl/c1-5-6-7-10-29-22-30(23-29)17-16-28-11-8-13-33(24-28)38-34-20-18-31(26(2)3)25-32(34)12-9-14-36(38)35-19-15-27(4)21-37(35)39/h8,11,13,15,18-21,24-25,29-30H,2,5-7,9-10,12,14,16-17,22-23H2,1,3-4H3.
What are the key properties of 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene?
6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 537.23 g/mol, XLogP of 11.52, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenyl)-5-[3-[2-(3-pentylcyclobutyl)ethyl]phenyl]-2-prop-1-en-2-yl-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 170293192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).