(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate

C24H17ClO3 — CID 163406296

IUPAC(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)C1C=C(Cl)C2C1
InChIInChI=1S/C24H17ClO3/c1-2-20(26)28-24-17-11-7-6-10-16(17)23(27-15-8-4-3-5-9-15)21-14-12-18(22(21)24)19(25)13-14/h2-11,13-14,18H,1,12H2
InChIKeyPHPZXYMZVLWZBY-UHFFFAOYSA-N
MW388.85 g/mol
LogP6.43
Rot. Bonds4

About (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate

(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate (PubChem CID 163406296) has the molecular formula C24H17ClO3 and a molecular weight of 388.85 g/mol. Its IUPAC name is (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate.

Molecular Properties

Compound Name(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
PubChem CID163406296
Molecular FormulaC24H17ClO3
Molecular Weight388.85 g/mol
Exact Mass388.09
IUPAC Name(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)C1C=C(Cl)C2C1
InChIInChI=1S/C24H17ClO3/c1-2-20(26)28-24-17-11-7-6-10-16(17)23(27-15-8-4-3-5-9-15)21-14-12-18(22(21)24)19(25)13-14/h2-11,13-14,18H,1,12H2
InChIKeyPHPZXYMZVLWZBY-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(14-ethyl-7-methyl-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406906
(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
phenyl prop-2-enoate;triphenylene
CID 159225619
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
CID 163406553
(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
(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
(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406847
oxirane;phenyl prop-2-enoate
CID 87443709
(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
(14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406435
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163406937

Frequently Asked Questions

What is the IUPAC name of (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
The IUPAC name of (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate (CID 163406296) is (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate.
What is the SMILES notation for (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
The canonical SMILES for (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate is C=CC(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)C1C=C(Cl)C2C1.
What is the InChIKey of (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
The InChIKey is PHPZXYMZVLWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO3/c1-2-20(26)28-24-17-11-7-6-10-16(17)23(27-15-8-4-3-5-9-15)21-14-12-18(22(21)24)19(25)13-14/h2-11,13-14,18H,1,12H2.
What are the key properties of (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate has a molecular weight of 388.85 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate is sourced from PubChem (CID 163406296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).