(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

C28H25NO6 — CID 3755924

IUPAC(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1c(C)c2ccc(OC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C28H25NO6/c1-17-18(2)26(30)35-25-19(3)23(15-14-22(17)25)34-27(31)24(21-12-8-5-9-13-21)29-28(32)33-16-20-10-6-4-7-11-20/h4-15,24H,16H2,1-3H3,(H,29,32)
InChIKeyTYVFPZCVXVUMMH-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.29
Rot. Bonds6

About (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 3755924) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID3755924
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1c(C)c2ccc(OC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C28H25NO6/c1-17-18(2)26(30)35-25-19(3)23(15-14-22(17)25)34-27(31)24(21-12-8-5-9-13-21)29-28(32)33-16-20-10-6-4-7-11-20/h4-15,24H,16H2,1-3H3,(H,29,32)
InChIKeyTYVFPZCVXVUMMH-UHFFFAOYSA-N
XLogP5.29
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.29
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

(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3344720
(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 130455879
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3801278
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
1-O-benzyl 2-O-(3,4,8-trimethyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 6573823
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3707296
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370

Frequently Asked Questions

What is the IUPAC name of (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (CID 3755924) is (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is Cc1c(C)c2ccc(OC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)c(C)c2oc1=O.
What is the InChIKey of (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is TYVFPZCVXVUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-17-18(2)26(30)35-25-19(3)23(15-14-22(17)25)34-27(31)24(21-12-8-5-9-13-21)29-28(32)33-16-20-10-6-4-7-11-20/h4-15,24H,16H2,1-3H3,(H,29,32).
What are the key properties of (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 471.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 3755924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).