methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate

C39H43NO7 — CID 118040722

IUPACmethyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate
SMILESCOC(=O)CCCCN(CCc1ccccc1OCc1ccc(OCc2ccccc2)cc1)C1CCOc2cc(C(=O)OC)ccc21
InChIInChI=1S/C39H43NO7/c1-43-38(41)14-8-9-23-40(35-22-25-45-37-26-32(39(42)44-2)17-20-34(35)37)24-21-31-12-6-7-13-36(31)47-28-30-15-18-33(19-16-30)46-27-29-10-4-3-5-11-29/h3-7,10-13,15-20,26,35H,8-9,14,21-25,27-28H2,1-2H3
InChIKeyHFVHUCBKJGSBGH-UHFFFAOYSA-N
MW637.77 g/mol
LogP7.34
Rot. Bonds16

About methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate

methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate (PubChem CID 118040722) has the molecular formula C39H43NO7 and a molecular weight of 637.77 g/mol. Its IUPAC name is methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate
PubChem CID118040722
Molecular FormulaC39H43NO7
Molecular Weight637.77 g/mol
Exact Mass637.30
IUPAC Namemethyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate
SMILESCOC(=O)CCCCN(CCc1ccccc1OCc1ccc(OCc2ccccc2)cc1)C1CCOc2cc(C(=O)OC)ccc21
InChIInChI=1S/C39H43NO7/c1-43-38(41)14-8-9-23-40(35-22-25-45-37-26-32(39(42)44-2)17-20-34(35)37)24-21-31-12-6-7-13-36(31)47-28-30-15-18-33(19-16-30)46-27-29-10-4-3-5-11-29/h3-7,10-13,15-20,26,35H,8-9,14,21-25,27-28H2,1-2H3
InChIKeyHFVHUCBKJGSBGH-UHFFFAOYSA-N
XLogP7.34
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118040437
methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
CID 118040582
5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040726
1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 142722832
5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040485
5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040739
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 23546392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate?
The IUPAC name of methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate (CID 118040722) is methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate.
What is the SMILES notation for methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate?
The canonical SMILES for methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate is COC(=O)CCCCN(CCc1ccccc1OCc1ccc(OCc2ccccc2)cc1)C1CCOc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate?
The InChIKey is HFVHUCBKJGSBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO7/c1-43-38(41)14-8-9-23-40(35-22-25-45-37-26-32(39(42)44-2)17-20-34(35)37)24-21-31-12-6-7-13-36(31)47-28-30-15-18-33(19-16-30)46-27-29-10-4-3-5-11-29/h3-7,10-13,15-20,26,35H,8-9,14,21-25,27-28H2,1-2H3.
What are the key properties of methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate?
methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate has a molecular weight of 637.77 g/mol, XLogP of 7.34, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate is sourced from PubChem (CID 118040722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).