(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate

C29H36O6 — CID 19929041

IUPAC(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
SMILESCCCCCCCCCCOc1ccc2c(OC(=O)c3ccccc3)c(OC(C)C)c(=O)oc2c1
InChIInChI=1S/C29H36O6/c1-4-5-6-7-8-9-10-14-19-32-23-17-18-24-25(20-23)34-29(31)27(33-21(2)3)26(24)35-28(30)22-15-12-11-13-16-22/h11-13,15-18,20-21H,4-10,14,19H2,1-3H3
InChIKeyDQRHARMOWIMRGK-UHFFFAOYSA-N
MW480.60 g/mol
LogP7.32
Rot. Bonds14

About (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate

(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate (PubChem CID 19929041) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate.

Molecular Properties

Compound Name(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
PubChem CID19929041
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
SMILESCCCCCCCCCCOc1ccc2c(OC(=O)c3ccccc3)c(OC(C)C)c(=O)oc2c1
InChIInChI=1S/C29H36O6/c1-4-5-6-7-8-9-10-14-19-32-23-17-18-24-25(20-23)34-29(31)27(33-21(2)3)26(24)35-28(30)22-15-12-11-13-16-22/h11-13,15-18,20-21H,4-10,14,19H2,1-3H3
InChIKeyDQRHARMOWIMRGK-UHFFFAOYSA-N
XLogP7.32
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate
CID 19928846
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
[7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242085
[7-octoxy-2-oxo-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242086
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762

Frequently Asked Questions

What is the IUPAC name of (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate?
The IUPAC name of (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate (CID 19929041) is (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate.
What is the SMILES notation for (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate?
The canonical SMILES for (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate is CCCCCCCCCCOc1ccc2c(OC(=O)c3ccccc3)c(OC(C)C)c(=O)oc2c1.
What is the InChIKey of (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate?
The InChIKey is DQRHARMOWIMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-4-5-6-7-8-9-10-14-19-32-23-17-18-24-25(20-23)34-29(31)27(33-21(2)3)26(24)35-28(30)22-15-12-11-13-16-22/h11-13,15-18,20-21H,4-10,14,19H2,1-3H3.
What are the key properties of (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate?
(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate has a molecular weight of 480.60 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate is sourced from PubChem (CID 19929041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).