4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one

C23H22O5 — CID 98365776

IUPAC4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCCCCOc1ccc(/C=C\C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H22O5/c1-2-3-6-15-27-17-12-9-16(10-13-17)11-14-19(24)21-22(25)18-7-4-5-8-20(18)28-23(21)26/h4-5,7-14,25H,2-3,6,15H2,1H3/b14-11-
InChIKeySCTDDJCKDIVSMC-KAMYIIQDSA-N
MW378.42 g/mol
LogP4.96
Rot. Bonds8

About 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one

4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 98365776) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID98365776
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCCCCOc1ccc(/C=C\C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H22O5/c1-2-3-6-15-27-17-12-9-16(10-13-17)11-14-19(24)21-22(25)18-7-4-5-8-20(18)28-23(21)26/h4-5,7-14,25H,2-3,6,15H2,1H3/b14-11-
InChIKeySCTDDJCKDIVSMC-KAMYIIQDSA-N
XLogP4.96
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832
4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
CID 118321741
(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 19175214
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010
(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19566910
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
4-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 54079008
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one (CID 98365776) is 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one is CCCCCOc1ccc(/C=C\C(=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is SCTDDJCKDIVSMC-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H22O5/c1-2-3-6-15-27-17-12-9-16(10-13-17)11-14-19(24)21-22(25)18-7-4-5-8-20(18)28-23(21)26/h4-5,7-14,25H,2-3,6,15H2,1H3/b14-11-.
What are the key properties of 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one?
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 378.42 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 98365776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).