(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate

C21H16Cl2O4 — CID 163406262

IUPAC(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)C1C=C(Cl)C2C1
InChIInChI=1S/C21H16Cl2O4/c1-9(2)21(25)27-19-13-5-4-12(22)8-14(13)20(26-10(3)24)17-11-6-15(18(17)19)16(23)7-11/h4-5,7-8,11,15H,1,6H2,2-3H3
InChIKeyZCBXHQKAPIJVBT-UHFFFAOYSA-N
MW403.26 g/mol
LogP5.61
Rot. Bonds3

About (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate

(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate (PubChem CID 163406262) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
PubChem CID163406262
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Name(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)C1C=C(Cl)C2C1
InChIInChI=1S/C21H16Cl2O4/c1-9(2)21(25)27-19-13-5-4-12(22)8-14(13)20(26-10(3)24)17-11-6-15(18(17)19)16(23)7-11/h4-5,7-8,11,15H,1,6H2,2-3H3
InChIKeyZCBXHQKAPIJVBT-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate with MolForge

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Related Compounds

(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406459
(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406364
(10-acetyloxy-14-ethyl-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163407123
[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] 2-methylprop-2-enoate
CID 163406708
(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406985
(10-hydroxy-7,14-dimethyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406730
(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406716
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918
(7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406565
(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406993
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate
CID 163406349

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
The IUPAC name of (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate (CID 163406262) is (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
The canonical SMILES for (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)C1C=C(Cl)C2C1.
What is the InChIKey of (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
The InChIKey is ZCBXHQKAPIJVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c1-9(2)21(25)27-19-13-5-4-12(22)8-14(13)20(26-10(3)24)17-11-6-15(18(17)19)16(23)7-11/h4-5,7-8,11,15H,1,6H2,2-3H3.
What are the key properties of (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate has a molecular weight of 403.26 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).