ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate

C29H25NO6 — CID 16720102

IUPACethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2oc1=O
InChIInChI=1S/C29H25NO6/c1-3-34-27(31)15-24-17(2)19-13-12-18(14-26(19)36-28(24)32)30-29(33)35-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25/h4-14,25H,3,15-16H2,1-2H3,(H,30,33)
InChIKeyYHGLTCUKVMWCGO-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.57
Rot. Bonds6

About ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate

ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 16720102) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID16720102
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Nameethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2oc1=O
InChIInChI=1S/C29H25NO6/c1-3-34-27(31)15-24-17(2)19-13-12-18(14-26(19)36-28(24)32)30-29(33)35-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25/h4-14,25H,3,15-16H2,1-2H3,(H,30,33)
InChIKeyYHGLTCUKVMWCGO-UHFFFAOYSA-N
XLogP5.57
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid
CID 164577203
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
CID 2756064
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
9H-fluoren-9-ylmethyl N-[5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 172882951
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 112758122
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate (CID 16720102) is ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate is CCOC(=O)Cc1c(C)c2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2oc1=O.
What is the InChIKey of ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is YHGLTCUKVMWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-3-34-27(31)15-24-17(2)19-13-12-18(14-26(19)36-28(24)32)30-29(33)35-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25/h4-14,25H,3,15-16H2,1-2H3,(H,30,33).
What are the key properties of ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate?
ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 483.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 16720102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).