1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate

C24H22O5 — CID 155202497

IUPAC1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate
SMILESCOC(C)OC(=O)c1ccc2cc(OC(=O)/C=C/c3ccc(C)cc3)ccc2c1
InChIInChI=1S/C24H22O5/c1-16-4-6-18(7-5-16)8-13-23(25)29-22-12-11-19-14-21(10-9-20(19)15-22)24(26)28-17(2)27-3/h4-15,17H,1-3H3/b13-8+
InChIKeyBGZGEVWCMCXMNQ-MDWZMJQESA-N
MW390.44 g/mol
LogP4.92
Rot. Bonds6

About 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate

1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate (PubChem CID 155202497) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate
PubChem CID155202497
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate
SMILESCOC(C)OC(=O)c1ccc2cc(OC(=O)/C=C/c3ccc(C)cc3)ccc2c1
InChIInChI=1S/C24H22O5/c1-16-4-6-18(7-5-16)8-13-23(25)29-22-12-11-19-14-21(10-9-20(19)15-22)24(26)28-17(2)27-3/h4-15,17H,1-3H3/b13-8+
InChIKeyBGZGEVWCMCXMNQ-MDWZMJQESA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
[3-fluoro-4-(4-methylphenyl)phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 153297127
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
CID 59264016
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 158955701

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate (CID 155202497) is 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate is COC(C)OC(=O)c1ccc2cc(OC(=O)/C=C/c3ccc(C)cc3)ccc2c1.
What is the InChIKey of 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate?
The InChIKey is BGZGEVWCMCXMNQ-MDWZMJQESA-N. The full InChI is InChI=1S/C24H22O5/c1-16-4-6-18(7-5-16)8-13-23(25)29-22-12-11-19-14-21(10-9-20(19)15-22)24(26)28-17(2)27-3/h4-15,17H,1-3H3/b13-8+.
What are the key properties of 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate?
1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 155202497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).