4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid

C35H41Cl3O2 — CID 142026228

IUPAC4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid
SMILESC=CCC(C)c1cc(Cl)ccc1C.CC/C(C)=C(/C)CCc1ccc(C(=O)O)cc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2O2.C12H15Cl/c1-4-15(2)16(3)5-8-18-10-11-20(23(26)27)14-19(18)9-6-17-7-12-21(24)22(25)13-17;1-4-5-9(2)12-8-11(13)7-6-10(12)3/h7,10-14H,4-6,8-9H2,1-3H3,(H,26,27);4,6-9H,1,5H2,2-3H3/b16-15-;
InChIKeyBKIWMPBFQKNSCY-YFKNTREVSA-N
MW600.07 g/mol
LogP11.48
Rot. Bonds11

About 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid

4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid (PubChem CID 142026228) has the molecular formula C35H41Cl3O2 and a molecular weight of 600.07 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid
PubChem CID142026228
Molecular FormulaC35H41Cl3O2
Molecular Weight600.07 g/mol
Exact Mass598.22
IUPAC Name4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid
SMILESC=CCC(C)c1cc(Cl)ccc1C.CC/C(C)=C(/C)CCc1ccc(C(=O)O)cc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2O2.C12H15Cl/c1-4-15(2)16(3)5-8-18-10-11-20(23(26)27)14-19(18)9-6-17-7-12-21(24)22(25)13-17;1-4-5-9(2)12-8-11(13)7-6-10(12)3/h7,10-14H,4-6,8-9H2,1-3H3,(H,26,27);4,6-9H,1,5H2,2-3H3/b16-15-;
InChIKeyBKIWMPBFQKNSCY-YFKNTREVSA-N
XLogP11.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.07
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid with MolForge

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Related Compounds

Bms641
CID 22737393
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CID 9799442
4-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
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4-[(5,6-Dihydro-5,5-dimethyl-8-(4-chlorophenyl)-2-naphthalenyl)ethynyl]benzoic Acid
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4-[4-(3,4-Dichlorobenzoyl)benzoyl]benzoic acid
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4-[(E)-2-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 12112298
3-[1,5-Bis(4-chlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid
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2-(3,4-Dichlorophenyl)-4-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid?
The IUPAC name of 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid (CID 142026228) is 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid.
What is the SMILES notation for 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid?
The canonical SMILES for 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid is C=CCC(C)c1cc(Cl)ccc1C.CC/C(C)=C(/C)CCc1ccc(C(=O)O)cc1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid?
The InChIKey is BKIWMPBFQKNSCY-YFKNTREVSA-N. The full InChI is InChI=1S/C23H26Cl2O2.C12H15Cl/c1-4-15(2)16(3)5-8-18-10-11-20(23(26)27)14-19(18)9-6-17-7-12-21(24)22(25)13-17;1-4-5-9(2)12-8-11(13)7-6-10(12)3/h7,10-14H,4-6,8-9H2,1-3H3,(H,26,27);4,6-9H,1,5H2,2-3H3/b16-15-;.
What are the key properties of 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid?
4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid has a molecular weight of 600.07 g/mol, XLogP of 11.48, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-pent-4-en-2-ylbenzene;3-[2-(3,4-dichlorophenyl)ethyl]-4-[(Z)-3,4-dimethylhex-3-enyl]benzoic acid is sourced from PubChem (CID 142026228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).