[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate

C33H30Cl2O4 — CID 174182819

IUPAC[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate
SMILESC=C/C=C\C1=C(CCl)C(c2c(C)cccc2Cl)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C
InChIInChI=1S/C33H30Cl2O4/c1-4-5-18-25-22(3)30(38-32(36)23-14-8-6-9-15-23)31(39-33(37)24-16-10-7-11-17-24)29(26(25)20-34)28-21(2)13-12-19-27(28)35/h4-19,22,29-31H,1,20H2,2-3H3/b18-5-
InChIKeyXHNUZCLMZYMAOJ-DVZOWYKESA-N
MW561.51 g/mol
LogP8.11
Rot. Bonds8

About [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate

[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate (PubChem CID 174182819) has the molecular formula C33H30Cl2O4 and a molecular weight of 561.51 g/mol. Its IUPAC name is [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate
PubChem CID174182819
Molecular FormulaC33H30Cl2O4
Molecular Weight561.51 g/mol
Exact Mass560.15
IUPAC Name[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate
SMILESC=C/C=C\C1=C(CCl)C(c2c(C)cccc2Cl)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C
InChIInChI=1S/C33H30Cl2O4/c1-4-5-18-25-22(3)30(38-32(36)23-14-8-6-9-15-23)31(39-33(37)24-16-10-7-11-17-24)29(26(25)20-34)28-21(2)13-12-19-27(28)35/h4-19,22,29-31H,1,20H2,2-3H3/b18-5-
InChIKeyXHNUZCLMZYMAOJ-DVZOWYKESA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
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CID 170674422
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CID 174195753
[(1R,8S)-16-benzoyloxy-3,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673852
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CID 174195754
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CID 174195901

Frequently Asked Questions

What is the IUPAC name of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
The IUPAC name of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate (CID 174182819) is [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate is C=C/C=C\C1=C(CCl)C(c2c(C)cccc2Cl)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C.
What is the InChIKey of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
The InChIKey is XHNUZCLMZYMAOJ-DVZOWYKESA-N. The full InChI is InChI=1S/C33H30Cl2O4/c1-4-5-18-25-22(3)30(38-32(36)23-14-8-6-9-15-23)31(39-33(37)24-16-10-7-11-17-24)29(26(25)20-34)28-21(2)13-12-19-27(28)35/h4-19,22,29-31H,1,20H2,2-3H3/b18-5-.
What are the key properties of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate has a molecular weight of 561.51 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 174182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).