ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate

C31H36FNO5 — CID 143399184

IUPACethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(C4CC4C(=O)OCC)c(F)c3)c2)c(OC)c1
InChIInChI=1S/C31H36FNO5/c1-5-36-12-13-38-24-14-20(3)30(29(17-24)35-4)22-9-7-8-21(15-22)19-33-23-10-11-25(28(32)16-23)26-18-27(26)31(34)37-6-2/h7-11,14-17,26-27,33H,5-6,12-13,18-19H2,1-4H3
InChIKeyZMWKBWKXNHDQSG-UHFFFAOYSA-N
MW521.63 g/mol
LogP6.50
Rot. Bonds13

About ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate

ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 143399184) has the molecular formula C31H36FNO5 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID143399184
Molecular FormulaC31H36FNO5
Molecular Weight521.63 g/mol
Exact Mass521.26
IUPAC Nameethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(C4CC4C(=O)OCC)c(F)c3)c2)c(OC)c1
InChIInChI=1S/C31H36FNO5/c1-5-36-12-13-38-24-14-20(3)30(29(17-24)35-4)22-9-7-8-21(15-22)19-33-23-10-11-25(28(32)16-23)26-18-27(26)31(34)37-6-2/h7-11,14-17,26-27,33H,5-6,12-13,18-19H2,1-4H3
InChIKeyZMWKBWKXNHDQSG-UHFFFAOYSA-N
XLogP6.50
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
CID 23157621
trans-ethyl (1S,2S)-2-[2-fluoro-4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118629922
2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
CID 143103938
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
trans-ethyl (1R,2R)-2-[2-chloro-4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylate
CID 91308375
trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118630005
trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596030
3-[4-[[3-[4-[2-[ethyl(2-methylpropanoyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157385
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 86271962
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate (CID 143399184) is ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(C4CC4C(=O)OCC)c(F)c3)c2)c(OC)c1.
What is the InChIKey of ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is ZMWKBWKXNHDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO5/c1-5-36-12-13-38-24-14-20(3)30(29(17-24)35-4)22-9-7-8-21(15-22)19-33-23-10-11-25(28(32)16-23)26-18-27(26)31(34)37-6-2/h7-11,14-17,26-27,33H,5-6,12-13,18-19H2,1-4H3.
What are the key properties of ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate?
ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 521.63 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 143399184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).