(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate

C20H15ClO5 — CID 163406806

IUPAC(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(=O)OC)c3cc(Cl)ccc13)C1C=CC2C1
InChIInChI=1S/C20H15ClO5/c1-3-15(22)25-18-13-7-6-12(21)9-14(13)19(26-20(23)24-2)17-11-5-4-10(8-11)16(17)18/h3-7,9-11H,1,8H2,2H3
InChIKeyVALBUPOUWTWGEL-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.87
Rot. Bonds3

About (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate

(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (PubChem CID 163406806) has the molecular formula C20H15ClO5 and a molecular weight of 370.79 g/mol. Its IUPAC name is (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate.

Molecular Properties

Compound Name(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
PubChem CID163406806
Molecular FormulaC20H15ClO5
Molecular Weight370.79 g/mol
Exact Mass370.06
IUPAC Name(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(=O)OC)c3cc(Cl)ccc13)C1C=CC2C1
InChIInChI=1S/C20H15ClO5/c1-3-15(22)25-18-13-7-6-12(21)9-14(13)19(26-20(23)24-2)17-11-5-4-10(8-11)16(17)18/h3-7,9-11H,1,8H2,2H3
InChIKeyVALBUPOUWTWGEL-UHFFFAOYSA-N
XLogP4.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
The IUPAC name of (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (CID 163406806) is (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate.
What is the SMILES notation for (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
The canonical SMILES for (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate is C=CC(=O)Oc1c2c(c(OC(=O)OC)c3cc(Cl)ccc13)C1C=CC2C1.
What is the InChIKey of (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
The InChIKey is VALBUPOUWTWGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO5/c1-3-15(22)25-18-13-7-6-12(21)9-14(13)19(26-20(23)24-2)17-11-5-4-10(8-11)16(17)18/h3-7,9-11H,1,8H2,2H3.
What are the key properties of (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate has a molecular weight of 370.79 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate is sourced from PubChem (CID 163406806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).