(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate

C25H24O3 — CID 163406270

IUPAC(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(Oc3ccccc3)c3cc(C)ccc13)CCC(C)C2
InChIInChI=1S/C25H24O3/c1-4-23(26)28-25-20-13-11-16(2)14-21(20)24(27-18-8-6-5-7-9-18)19-12-10-17(3)15-22(19)25/h4-9,11,13-14,17H,1,10,12,15H2,2-3H3
InChIKeyJVGOCNZNGBQHSI-UHFFFAOYSA-N
MW372.46 g/mol
LogP6.16
Rot. Bonds4

About (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate

(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate (PubChem CID 163406270) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate
PubChem CID163406270
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(Oc3ccccc3)c3cc(C)ccc13)CCC(C)C2
InChIInChI=1S/C25H24O3/c1-4-23(26)28-25-20-13-11-16(2)14-21(20)24(27-18-8-6-5-7-9-18)19-12-10-17(3)15-22(19)25/h4-9,11,13-14,17H,1,10,12,15H2,2-3H3
InChIKeyJVGOCNZNGBQHSI-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.16
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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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate?
The IUPAC name of (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate (CID 163406270) is (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate.
What is the SMILES notation for (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate?
The canonical SMILES for (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate is C=CC(=O)Oc1c2c(c(Oc3ccccc3)c3cc(C)ccc13)CCC(C)C2.
What is the InChIKey of (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate?
The InChIKey is JVGOCNZNGBQHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3/c1-4-23(26)28-25-20-13-11-16(2)14-21(20)24(27-18-8-6-5-7-9-18)19-12-10-17(3)15-22(19)25/h4-9,11,13-14,17H,1,10,12,15H2,2-3H3.
What are the key properties of (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate?
(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate has a molecular weight of 372.46 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate is sourced from PubChem (CID 163406270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).