methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate

C19H16O2 — CID 87618745

IUPACmethyl 2-(phenanthren-9-ylmethyl)prop-2-enoate
SMILESC=C(Cc1cc2ccccc2c2ccccc12)C(=O)OC
InChIInChI=1S/C19H16O2/c1-13(19(20)21-2)11-15-12-14-7-3-4-8-16(14)18-10-6-5-9-17(15)18/h3-10,12H,1,11H2,2H3
InChIKeyJMSZIRMBBFJBKT-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.26
Rot. Bonds3

About methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate

methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate (PubChem CID 87618745) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(phenanthren-9-ylmethyl)prop-2-enoate
PubChem CID87618745
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Namemethyl 2-(phenanthren-9-ylmethyl)prop-2-enoate
SMILESC=C(Cc1cc2ccccc2c2ccccc12)C(=O)OC
InChIInChI=1S/C19H16O2/c1-13(19(20)21-2)11-15-12-14-7-3-4-8-16(14)18-10-6-5-9-17(15)18/h3-10,12H,1,11H2,2H3
InChIKeyJMSZIRMBBFJBKT-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Methyl 2-(naphthalen-2-yl)benzoate
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CID 345104
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CID 98905

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate?
The IUPAC name of methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate (CID 87618745) is methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate is C=C(Cc1cc2ccccc2c2ccccc12)C(=O)OC.
What is the InChIKey of methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate?
The InChIKey is JMSZIRMBBFJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-13(19(20)21-2)11-15-12-14-7-3-4-8-16(14)18-10-6-5-9-17(15)18/h3-10,12H,1,11H2,2H3.
What are the key properties of methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate?
methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate is sourced from PubChem (CID 87618745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).