(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid

C19H16O4 — CID 118184951

IUPAC(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccccc2)c2c1CCC2=O
InChIInChI=1S/C19H16O4/c20-16-9-8-15-14(7-11-18(21)22)6-10-17(19(15)16)23-12-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,22)/b11-7+
InChIKeyMHCSAQMTIJSHOH-YRNVUSSQSA-N
MW308.33 g/mol
LogP3.49
Rot. Bonds5

About (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid

(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid (PubChem CID 118184951) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid
PubChem CID118184951
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccccc2)c2c1CCC2=O
InChIInChI=1S/C19H16O4/c20-16-9-8-15-14(7-11-18(21)22)6-10-17(19(15)16)23-12-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,22)/b11-7+
InChIKeyMHCSAQMTIJSHOH-YRNVUSSQSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.49
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-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68631589
7-methyl-4-phenylmethoxy-2,3-dihydroinden-1-one
CID 171619861
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
2-chloro-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 102362654
8-methoxy-5-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 95561498
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid (CID 118184951) is (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2ccccc2)c2c1CCC2=O.
What is the InChIKey of (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid?
The InChIKey is MHCSAQMTIJSHOH-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H16O4/c20-16-9-8-15-14(7-11-18(21)22)6-10-17(19(15)16)23-12-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,22)/b11-7+.
What are the key properties of (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid?
(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid is sourced from PubChem (CID 118184951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).