2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione

C23H29ClO3 — CID 134172404

IUPAC2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C(CCC)CCC)CC2=O)c(OC)c1
InChIInChI=1S/C23H29ClO3/c1-5-8-15-11-18(24)22(21(12-15)27-4)23-19(25)13-17(14-20(23)26)16(9-6-2)10-7-3/h11-12,16-17,23H,6-7,9-10,13-14H2,1-4H3
InChIKeyXEJRYDJNJRKMTQ-UHFFFAOYSA-N
MW388.94 g/mol
LogP5.57
Rot. Bonds7

About 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione (PubChem CID 134172404) has the molecular formula C23H29ClO3 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione
PubChem CID134172404
Molecular FormulaC23H29ClO3
Molecular Weight388.94 g/mol
Exact Mass388.18
IUPAC Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C(CCC)CCC)CC2=O)c(OC)c1
InChIInChI=1S/C23H29ClO3/c1-5-8-15-11-18(24)22(21(12-15)27-4)23-19(25)13-17(14-20(23)26)16(9-6-2)10-7-3/h11-12,16-17,23H,6-7,9-10,13-14H2,1-4H3
InChIKeyXEJRYDJNJRKMTQ-UHFFFAOYSA-N
XLogP5.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione (CID 134172404) is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione is CC#Cc1cc(Cl)c(C2C(=O)CC(C(CCC)CCC)CC2=O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione?
The InChIKey is XEJRYDJNJRKMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO3/c1-5-8-15-11-18(24)22(21(12-15)27-4)23-19(25)13-17(14-20(23)26)16(9-6-2)10-7-3/h11-12,16-17,23H,6-7,9-10,13-14H2,1-4H3.
What are the key properties of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione?
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione has a molecular weight of 388.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-heptan-4-ylcyclohexane-1,3-dione is sourced from PubChem (CID 134172404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).