ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate

C23H22ClNO7 — CID 146487056

IUPACethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOc1ccc(NC(=O)c2cc(=O)c3cccc(Cl)c3o2)c(C)c1
InChIInChI=1S/C23H22ClNO7/c1-3-30-21(27)13-29-9-10-31-15-7-8-18(14(2)11-15)25-23(28)20-12-19(26)16-5-4-6-17(24)22(16)32-20/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,28)
InChIKeySMLARGSYOGPYEG-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.97
Rot. Bonds9

About ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate

ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate (PubChem CID 146487056) has the molecular formula C23H22ClNO7 and a molecular weight of 459.88 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate
PubChem CID146487056
Molecular FormulaC23H22ClNO7
Molecular Weight459.88 g/mol
Exact Mass459.11
IUPAC Nameethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOc1ccc(NC(=O)c2cc(=O)c3cccc(Cl)c3o2)c(C)c1
InChIInChI=1S/C23H22ClNO7/c1-3-30-21(27)13-29-9-10-31-15-7-8-18(14(2)11-15)25-23(28)20-12-19(26)16-5-4-6-17(24)22(16)32-20/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,28)
InChIKeySMLARGSYOGPYEG-UHFFFAOYSA-N
XLogP3.97
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-8-methyl-4-oxochromene-2-carboxamide
CID 19119023
N-[3-chloro-2-(2-methoxyethoxy)phenyl]-4-oxochromene-2-carboxamide
CID 47081673
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55973655
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid
CID 167567642
3-amino-4-chloro-N-(4-ethoxy-2-methylphenyl)benzamide
CID 60928289
N-[2-chloro-5-(trifluoromethyl)phenyl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119011
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate (CID 146487056) is ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate is CCOC(=O)COCCOc1ccc(NC(=O)c2cc(=O)c3cccc(Cl)c3o2)c(C)c1.
What is the InChIKey of ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate?
The InChIKey is SMLARGSYOGPYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO7/c1-3-30-21(27)13-29-9-10-31-15-7-8-18(14(2)11-15)25-23(28)20-12-19(26)16-5-4-6-17(24)22(16)32-20/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,28).
What are the key properties of ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate?
ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate has a molecular weight of 459.88 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate is sourced from PubChem (CID 146487056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).