2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate

C27H22N2O3 — CID 59510310

IUPAC2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2C)cc1
InChIInChI=1S/C27H22N2O3/c1-3-24(30)32-17-16-31-19-14-12-18(13-15-19)27-28-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26(25)29(27)2/h3-15H,1,16-17H2,2H3
InChIKeyGSAQYEABSIOVKM-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.65
Rot. Bonds6

About 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate

2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate (PubChem CID 59510310) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate
PubChem CID59510310
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2C)cc1
InChIInChI=1S/C27H22N2O3/c1-3-24(30)32-17-16-31-19-14-12-18(13-15-19)27-28-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26(25)29(27)2/h3-15H,1,16-17H2,2H3
InChIKeyGSAQYEABSIOVKM-UHFFFAOYSA-N
XLogP5.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
CID 118934477
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
CID 162702389
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate
CID 135254020
2-[4-[6-[dimethyl-[6-[4-(2-prop-2-enoyloxyethoxy)phenyl]pyren-1-yl]silyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
CID 169107836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate (CID 59510310) is 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2C)cc1.
What is the InChIKey of 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate?
The InChIKey is GSAQYEABSIOVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-3-24(30)32-17-16-31-19-14-12-18(13-15-19)27-28-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)26(25)29(27)2/h3-15H,1,16-17H2,2H3.
What are the key properties of 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate?
2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenanthro[9,10-d]imidazol-2-yl)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 59510310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).