(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate

C23H21Cl2NO6 — CID 40829705

IUPAC(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl
InChIInChI=1S/C23H21Cl2NO6/c1-3-7-17(26-23(29)30-12-14-8-5-4-6-9-14)21(27)32-19-11-18-15(10-16(19)24)13(2)20(25)22(28)31-18/h4-6,8-11,17H,3,7,12H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyFCXHHUNSXKSUJD-QGZVFWFLSA-N
MW478.33 g/mol
LogP5.41
Rot. Bonds7

About (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate

(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 40829705) has the molecular formula C23H21Cl2NO6 and a molecular weight of 478.33 g/mol. Its IUPAC name is (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID40829705
Molecular FormulaC23H21Cl2NO6
Molecular Weight478.33 g/mol
Exact Mass477.07
IUPAC Name(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl
InChIInChI=1S/C23H21Cl2NO6/c1-3-7-17(26-23(29)30-12-14-8-5-4-6-9-14)21(27)32-19-11-18-15(10-16(19)24)13(2)20(25)22(28)31-18/h4-6,8-11,17H,3,7,12H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyFCXHHUNSXKSUJD-QGZVFWFLSA-N
XLogP5.41
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2065261
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4651493
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate (CID 40829705) is (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate is CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl.
What is the InChIKey of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FCXHHUNSXKSUJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21Cl2NO6/c1-3-7-17(26-23(29)30-12-14-8-5-4-6-9-14)21(27)32-19-11-18-15(10-16(19)24)13(2)20(25)22(28)31-18/h4-6,8-11,17H,3,7,12H2,1-2H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate?
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 478.33 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 40829705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).