(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate

C26H22O5 — CID 19175214

IUPAC(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIInChI=1S/C26H22O5/c1-2-3-16-29-19-11-8-18(9-12-19)10-15-25(27)30-20-13-14-22-21-6-4-5-7-23(21)26(28)31-24(22)17-20/h4-15,17H,2-3,16H2,1H3/b15-10+
InChIKeyLOIFVDPQURQRGA-XNTDXEJSSA-N
MW414.46 g/mol
LogP5.74
Rot. Bonds7

About (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate

(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate (PubChem CID 19175214) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
PubChem CID19175214
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIInChI=1S/C26H22O5/c1-2-3-16-29-19-11-8-18(9-12-19)10-15-25(27)30-20-13-14-22-21-6-4-5-7-23(21)26(28)31-24(22)17-20/h4-15,17H,2-3,16H2,1H3/b15-10+
InChIKeyLOIFVDPQURQRGA-XNTDXEJSSA-N
XLogP5.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535
[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
CID 169238748
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19186421
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7923726
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699

Frequently Asked Questions

What is the IUPAC name of (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate?
The IUPAC name of (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate (CID 19175214) is (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1.
What is the InChIKey of (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate?
The InChIKey is LOIFVDPQURQRGA-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H22O5/c1-2-3-16-29-19-11-8-18(9-12-19)10-15-25(27)30-20-13-14-22-21-6-4-5-7-23(21)26(28)31-24(22)17-20/h4-15,17H,2-3,16H2,1H3/b15-10+.
What are the key properties of (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate?
(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate has a molecular weight of 414.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19175214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).