(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid

C20H18O4 — CID 155168329

IUPAC(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C20H18O4/c21-19-3-1-2-16-12-17(9-10-18(16)19)24-13-15-6-4-14(5-7-15)8-11-20(22)23/h4-12H,1-3,13H2,(H,22,23)/b11-8+
InChIKeyQOUVHRLVXJAOHY-DHZHZOJOSA-N
MW322.36 g/mol
LogP3.88
Rot. Bonds5

About (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 155168329) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
PubChem CID155168329
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C20H18O4/c21-19-3-1-2-16-12-17(9-10-18(16)19)24-13-15-6-4-14(5-7-15)8-11-20(22)23/h4-12H,1-3,13H2,(H,22,23)/b11-8+
InChIKeyQOUVHRLVXJAOHY-DHZHZOJOSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.88
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

(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enamide
CID 155181144
6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
CID 165052810
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 155168308
6-(4-phenylmethoxyphenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 101422030
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
6-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 107881278
2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
CID 77074781
3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918920
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid (CID 155168329) is (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1.
What is the InChIKey of (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is QOUVHRLVXJAOHY-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H18O4/c21-19-3-1-2-16-12-17(9-10-18(16)19)24-13-15-6-4-14(5-7-15)8-11-20(22)23/h4-12H,1-3,13H2,(H,22,23)/b11-8+.
What are the key properties of (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155168329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).