phenanthren-4-yl 2-methylbut-2-enoate

C19H16O2 — CID 175406397

IUPACphenanthren-4-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1cccc2ccc3ccccc3c12
InChIInChI=1S/C19H16O2/c1-3-13(2)19(20)21-17-10-6-8-15-12-11-14-7-4-5-9-16(14)18(15)17/h3-12H,1-2H3
InChIKeyPOENEWAHROHTCW-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.86
Rot. Bonds2

About phenanthren-4-yl 2-methylbut-2-enoate

phenanthren-4-yl 2-methylbut-2-enoate (PubChem CID 175406397) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is phenanthren-4-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Namephenanthren-4-yl 2-methylbut-2-enoate
PubChem CID175406397
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Namephenanthren-4-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1cccc2ccc3ccccc3c12
InChIInChI=1S/C19H16O2/c1-3-13(2)19(20)21-17-10-6-8-15-12-11-14-7-4-5-9-16(14)18(15)17/h3-12H,1-2H3
InChIKeyPOENEWAHROHTCW-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 2-methylpent-2-enoate
CID 174366930
anthracen-9-yl 2-methylbut-2-enoate
CID 173150522
(2-ethylphenyl) 2-methylbut-2-enoate
CID 175294734
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
CID 155226956
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
triphenylen-1-yl acetate
CID 87276472
naphthalen-1-yl prop-2-enoate
CID 10192638
4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 102346383

Frequently Asked Questions

What is the IUPAC name of phenanthren-4-yl 2-methylbut-2-enoate?
The IUPAC name of phenanthren-4-yl 2-methylbut-2-enoate (CID 175406397) is phenanthren-4-yl 2-methylbut-2-enoate.
What is the SMILES notation for phenanthren-4-yl 2-methylbut-2-enoate?
The canonical SMILES for phenanthren-4-yl 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1cccc2ccc3ccccc3c12.
What is the InChIKey of phenanthren-4-yl 2-methylbut-2-enoate?
The InChIKey is POENEWAHROHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-3-13(2)19(20)21-17-10-6-8-15-12-11-14-7-4-5-9-16(14)18(15)17/h3-12H,1-2H3.
What are the key properties of phenanthren-4-yl 2-methylbut-2-enoate?
phenanthren-4-yl 2-methylbut-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-4-yl 2-methylbut-2-enoate is sourced from PubChem (CID 175406397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).