(E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid

C21H18O6 — CID 21163126

IUPAC(E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(=O)c2ccc(OCCCOc3ccccc3)cc2o1
InChIInChI=1S/C21H18O6/c22-19-13-17(8-10-21(23)24)27-20-14-16(7-9-18(19)20)26-12-4-11-25-15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,11-12H2,(H,23,24)/b10-8+
InChIKeyDZTPGPLBRIIOKM-CSKARUKUSA-N
MW366.37 g/mol
LogP3.74
Rot. Bonds8

About (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid

(E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid (PubChem CID 21163126) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid
PubChem CID21163126
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(=O)c2ccc(OCCCOc3ccccc3)cc2o1
InChIInChI=1S/C21H18O6/c22-19-13-17(8-10-21(23)24)27-20-14-16(7-9-18(19)20)26-12-4-11-25-15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,11-12H2,(H,23,24)/b10-8+
InChIKeyDZTPGPLBRIIOKM-CSKARUKUSA-N
XLogP3.74
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid (CID 21163126) is (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(=O)c2ccc(OCCCOc3ccccc3)cc2o1.
What is the InChIKey of (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid?
The InChIKey is DZTPGPLBRIIOKM-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18O6/c22-19-13-17(8-10-21(23)24)27-20-14-16(7-9-18(19)20)26-12-4-11-25-15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,11-12H2,(H,23,24)/b10-8+.
What are the key properties of (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid?
(E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid has a molecular weight of 366.37 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-oxo-7-(3-phenoxypropoxy)chromen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 21163126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).