(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate

C23H24O2 — CID 88945223

IUPAC(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(ccc3cc(CCCCC)ccc32)c1
InChIInChI=1S/C23H24O2/c1-4-5-6-7-17-8-12-21-18(14-17)9-10-19-15-20(11-13-22(19)21)25-23(24)16(2)3/h8-15H,2,4-7H2,1,3H3
InChIKeyBNNSQQPRFWRZBD-UHFFFAOYSA-N
MW332.44 g/mol
LogP6.21
Rot. Bonds6

About (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate

(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate (PubChem CID 88945223) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
PubChem CID88945223
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(ccc3cc(CCCCC)ccc32)c1
InChIInChI=1S/C23H24O2/c1-4-5-6-7-17-8-12-21-18(14-17)9-10-19-15-20(11-13-22(19)21)25-23(24)16(2)3/h8-15H,2,4-7H2,1,3H3
InChIKeyBNNSQQPRFWRZBD-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
(6-octylnaphthalen-2-yl) acetate
CID 23026286
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
CID 59866695
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264

Frequently Asked Questions

What is the IUPAC name of (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate (CID 88945223) is (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(ccc3cc(CCCCC)ccc32)c1.
What is the InChIKey of (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate?
The InChIKey is BNNSQQPRFWRZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2/c1-4-5-6-7-17-8-12-21-18(14-17)9-10-19-15-20(11-13-22(19)21)25-23(24)16(2)3/h8-15H,2,4-7H2,1,3H3.
What are the key properties of (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate?
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-pentylphenanthren-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 88945223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).