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

C25H20O3 — CID 163406847

IUPAC(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)C1C=CC2C1
InChIInChI=1S/C25H20O3/c1-15(2)25(26)28-24-20-11-7-6-10-19(20)23(27-18-8-4-3-5-9-18)21-16-12-13-17(14-16)22(21)24/h3-13,16-17H,1,14H2,2H3
InChIKeyFTRRDGDAAGTQPY-UHFFFAOYSA-N
MW368.43 g/mol
LogP6.25
Rot. Bonds4

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

(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate (PubChem CID 163406847) has the molecular formula C25H20O3 and a molecular weight of 368.43 g/mol. Its IUPAC name is (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
PubChem CID163406847
Molecular FormulaC25H20O3
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC Name(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)C1C=CC2C1
InChIInChI=1S/C25H20O3/c1-15(2)25(26)28-24-20-11-7-6-10-19(20)23(27-18-8-4-3-5-9-18)21-16-12-13-17(14-16)22(21)24/h3-13,16-17H,1,14H2,2H3
InChIKeyFTRRDGDAAGTQPY-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 56.25
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

(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406580
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(2-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406654
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
[2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate
CID 163406606
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
CID 163406553
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
(10-acetyloxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406656
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-methylprop-2-enoate
CID 91113485

Frequently Asked Questions

What is the IUPAC name of (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate?
The IUPAC name of (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) is (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate?
The canonical SMILES for (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)C1C=CC2C1.
What is the InChIKey of (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate?
The InChIKey is FTRRDGDAAGTQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3/c1-15(2)25(26)28-24-20-11-7-6-10-19(20)23(27-18-8-4-3-5-9-18)21-16-12-13-17(14-16)22(21)24/h3-13,16-17H,1,14H2,2H3.
What are the key properties of (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate?
(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).