(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

C27H24O3 — CID 163406906

IUPAC(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
SMILESC=CC(=O)Oc1c2c(c(Oc3ccccc3)c3cc(C)ccc13)C1C=C(CC)C2C1
InChIInChI=1S/C27H24O3/c1-4-17-14-18-15-21(17)25-24(18)27(29-19-9-7-6-8-10-19)22-13-16(3)11-12-20(22)26(25)30-23(28)5-2/h5-14,18,21H,2,4,15H2,1,3H3
InChIKeyCOCPGQHJLVRHGG-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.95
Rot. Bonds5

About (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

(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 (PubChem CID 163406906) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163406906
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name(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
SMILESC=CC(=O)Oc1c2c(c(Oc3ccccc3)c3cc(C)ccc13)C1C=C(CC)C2C1
InChIInChI=1S/C27H24O3/c1-4-17-14-18-15-21(17)25-24(18)27(29-19-9-7-6-8-10-19)22-13-16(3)11-12-20(22)26(25)30-23(28)5-2/h5-14,18,21H,2,4,15H2,1,3H3
InChIKeyCOCPGQHJLVRHGG-UHFFFAOYSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(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
(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
(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
(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
(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate
CID 163406270
(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-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
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163406937
(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
phenyl prop-2-enoate;triphenylene
CID 159225619
(2,4-dimethoxy-6-methylnaphthalen-1-yl) prop-2-enoate
CID 163406495
phenyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 89405536

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)Oc1c2c(c(Oc3ccccc3)c3cc(C)ccc13)C1C=C(CC)C2C1.
What is the InChIKey of (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?
The InChIKey is COCPGQHJLVRHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c1-4-17-14-18-15-21(17)25-24(18)27(29-19-9-7-6-8-10-19)22-13-16(3)11-12-20(22)26(25)30-23(28)5-2/h5-14,18,21H,2,4,15H2,1,3H3.
What are the key properties of (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?
(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 has a molecular weight of 396.49 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163406906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).