4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate

C34H39Cl3O4 — CID 157108843

IUPAC4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
SMILESC=C(C)[C@@H]1CC=C(CO)CC1.C=C(C)[C@@H]1CC=C(COC(=O)c2ccc(Cl)cc2)CC1.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO2.C10H16O.C7H4Cl2O/c1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15;1-8(2)10-5-3-9(7-11)4-6-10;8-6-3-1-5(2-4-6)7(9)10/h3,7-10,14H,1,4-6,11H2,2H3;3,10-11H,1,4-7H2,2H3;1-4H/t14-;10-;/m11./s1
InChIKeyAGPNZKKOLCXWQT-NRQJTAIJSA-N
MW618.04 g/mol
LogP9.80
Rot. Bonds7

About 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate

4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate (PubChem CID 157108843) has the molecular formula C34H39Cl3O4 and a molecular weight of 618.04 g/mol. Its IUPAC name is 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
PubChem CID157108843
Molecular FormulaC34H39Cl3O4
Molecular Weight618.04 g/mol
Exact Mass616.19
IUPAC Name4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
SMILESC=C(C)[C@@H]1CC=C(CO)CC1.C=C(C)[C@@H]1CC=C(COC(=O)c2ccc(Cl)cc2)CC1.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO2.C10H16O.C7H4Cl2O/c1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15;1-8(2)10-5-3-9(7-11)4-6-10;8-6-3-1-5(2-4-6)7(9)10/h3,7-10,14H,1,4-6,11H2,2H3;3,10-11H,1,4-7H2,2H3;1-4H/t14-;10-;/m11./s1
InChIKeyAGPNZKKOLCXWQT-NRQJTAIJSA-N
XLogP9.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
CID 58512647
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate
CID 101152307
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate
CID 101152308
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl cyclohexanecarboxylate
CID 134301847
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559492
2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]prop-2-en-1-ol
CID 72978336
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate
CID 99859464
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate
CID 86581309
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
3-(4-prop-1-en-2-ylcyclohexen-1-yl)propan-1-ol
CID 15222644
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 118596934

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
The IUPAC name of 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate (CID 157108843) is 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
The canonical SMILES for 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate is C=C(C)[C@@H]1CC=C(CO)CC1.C=C(C)[C@@H]1CC=C(COC(=O)c2ccc(Cl)cc2)CC1.O=C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
The InChIKey is AGPNZKKOLCXWQT-NRQJTAIJSA-N. The full InChI is InChI=1S/C17H19ClO2.C10H16O.C7H4Cl2O/c1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15;1-8(2)10-5-3-9(7-11)4-6-10;8-6-3-1-5(2-4-6)7(9)10/h3,7-10,14H,1,4-6,11H2,2H3;3,10-11H,1,4-7H2,2H3;1-4H/t14-;10-;/m11./s1.
What are the key properties of 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate has a molecular weight of 618.04 g/mol, XLogP of 9.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 157108843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).