(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid

C15H16O4 — CID 143859056

IUPAC(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESCOC1=C(/C=C/C(=O)O)C(OC)Cc2ccccc21
InChIInChI=1S/C15H16O4/c1-18-13-9-10-5-3-4-6-11(10)15(19-2)12(13)7-8-14(16)17/h3-8,13H,9H2,1-2H3,(H,16,17)/b8-7+
InChIKeyLQTXPMZZMADBSD-BQYQJAHWSA-N
MW260.29 g/mol
LogP2.26
Rot. Bonds4

About (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid

(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 143859056) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID143859056
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESCOC1=C(/C=C/C(=O)O)C(OC)Cc2ccccc21
InChIInChI=1S/C15H16O4/c1-18-13-9-10-5-3-4-6-11(10)15(19-2)12(13)7-8-14(16)17/h3-8,13H,9H2,1-2H3,(H,16,17)/b8-7+
InChIKeyLQTXPMZZMADBSD-BQYQJAHWSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2S)-2-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4-phenylbut-3-enoate
CID 101348607
(E)-3-(2-methoxy-3-phenylphenyl)prop-2-enoic acid
CID 170872372
acetic acid;azane;9H-fluorene
CID 174966259
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
azane;3-phenylprop-2-enoic acid
CID 66894546
3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 68980933
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
1-[(2E)-10-methoxy-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl]-1-methylhydrazine
CID 146385208
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid (CID 143859056) is (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid is COC1=C(/C=C/C(=O)O)C(OC)Cc2ccccc21.
What is the InChIKey of (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is LQTXPMZZMADBSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-13-9-10-5-3-4-6-11(10)15(19-2)12(13)7-8-14(16)17/h3-8,13H,9H2,1-2H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
(E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethoxy-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 143859056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).