ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate

C22H22O5 — CID 71534224

IUPACethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2cc(OC)ccc2c2cc(OC)c(OC)cc12
InChIInChI=1S/C22H22O5/c1-5-27-22(23)9-6-14-10-15-11-16(24-2)7-8-17(15)19-13-21(26-4)20(25-3)12-18(14)19/h6-13H,5H2,1-4H3/b9-6+
InChIKeyGFJJLQSJWYIFOX-RMKNXTFCSA-N
MW366.41 g/mol
LogP4.60
Rot. Bonds6

About ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate

ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate (PubChem CID 71534224) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
PubChem CID71534224
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Nameethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2cc(OC)ccc2c2cc(OC)c(OC)cc12
InChIInChI=1S/C22H22O5/c1-5-27-22(23)9-6-14-10-15-11-16(24-2)7-8-17(15)19-13-21(26-4)20(25-3)12-18(14)19/h6-13H,5H2,1-4H3/b9-6+
InChIKeyGFJJLQSJWYIFOX-RMKNXTFCSA-N
XLogP4.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
CID 166278174
ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
CID 24741227
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate (CID 71534224) is ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc2cc(OC)ccc2c2cc(OC)c(OC)cc12.
What is the InChIKey of ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate?
The InChIKey is GFJJLQSJWYIFOX-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22O5/c1-5-27-22(23)9-6-14-10-15-11-16(24-2)7-8-17(15)19-13-21(26-4)20(25-3)12-18(14)19/h6-13H,5H2,1-4H3/b9-6+.
What are the key properties of ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate?
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate is sourced from PubChem (CID 71534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).