(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C24H31NO6 — CID 3830601

IUPAC(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C24H31NO6/c1-6-9-17(25-23(28)31-24(3,4)5)22(27)30-19-13-14(2)12-18-20(19)15-10-7-8-11-16(15)21(26)29-18/h12-13,17H,6-11H2,1-5H3,(H,25,28)
InChIKeyJGXDXVOOAMEUID-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.58
Rot. Bonds5

About (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3830601) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3830601
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C24H31NO6/c1-6-9-17(25-23(28)31-24(3,4)5)22(27)30-19-13-14(2)12-18-20(19)15-10-7-8-11-16(15)21(26)29-18/h12-13,17H,6-11H2,1-5H3,(H,25,28)
InChIKeyJGXDXVOOAMEUID-UHFFFAOYSA-N
XLogP4.58
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.58
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

(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
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575666
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5189614

Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3830601) is (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3.
What is the InChIKey of (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is JGXDXVOOAMEUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-6-9-17(25-23(28)31-24(3,4)5)22(27)30-19-13-14(2)12-18-20(19)15-10-7-8-11-16(15)21(26)29-18/h12-13,17H,6-11H2,1-5H3,(H,25,28).
What are the key properties of (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 429.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3830601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).