ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate

C35H34FNO5 — CID 90944825

IUPACethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(C)c(Oc2ccc(OCc3ccccc3)c(Cc3ccc(F)cc3)c2)c2c1CCC2
InChIInChI=1S/C35H34FNO5/c1-3-40-33(38)21-37-35(39)31-18-23(2)34(30-11-7-10-29(30)31)42-28-16-17-32(41-22-25-8-5-4-6-9-25)26(20-28)19-24-12-14-27(36)15-13-24/h4-6,8-9,12-18,20H,3,7,10-11,19,21-22H2,1-2H3,(H,37,39)
InChIKeyJLMNSBMOBQBSCE-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.88
Rot. Bonds11

About ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate

ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate (PubChem CID 90944825) has the molecular formula C35H34FNO5 and a molecular weight of 567.66 g/mol. Its IUPAC name is ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
PubChem CID90944825
Molecular FormulaC35H34FNO5
Molecular Weight567.66 g/mol
Exact Mass567.24
IUPAC Nameethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(C)c(Oc2ccc(OCc3ccccc3)c(Cc3ccc(F)cc3)c2)c2c1CCC2
InChIInChI=1S/C35H34FNO5/c1-3-40-33(38)21-37-35(39)31-18-23(2)34(30-11-7-10-29(30)31)42-28-16-17-32(41-22-25-8-5-4-6-9-25)26(20-28)19-24-12-14-27(36)15-13-24/h4-6,8-9,12-18,20H,3,7,10-11,19,21-22H2,1-2H3,(H,37,39)
InChIKeyJLMNSBMOBQBSCE-UHFFFAOYSA-N
XLogP6.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90855648
7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 21110598
2-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
CID 10151541
ethyl 2-[(5-amino-2-phenylmethoxybenzoyl)amino]acetate;hydrochloride
CID 24838474
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031167
ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate
CID 21110623
7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene
CID 23031219
N-(2-amino-2-methylpropyl)-2-[(4-fluorophenyl)methoxy]benzamide;hydrochloride
CID 119626985
1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene
CID 90752737
ethyl 2-[(2-methyl-5-phenylmethoxypyrimidine-4-carbonyl)amino]acetate
CID 163659293
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
(2-methylphenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate (CID 90944825) is ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cc(C)c(Oc2ccc(OCc3ccccc3)c(Cc3ccc(F)cc3)c2)c2c1CCC2.
What is the InChIKey of ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?
The InChIKey is JLMNSBMOBQBSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FNO5/c1-3-40-33(38)21-37-35(39)31-18-23(2)34(30-11-7-10-29(30)31)42-28-16-17-32(41-22-25-8-5-4-6-9-25)26(20-28)19-24-12-14-27(36)15-13-24/h4-6,8-9,12-18,20H,3,7,10-11,19,21-22H2,1-2H3,(H,37,39).
What are the key properties of ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?
ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate has a molecular weight of 567.66 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate is sourced from PubChem (CID 90944825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).