methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C27H30F3NO4 — CID 59532492

IUPACmethyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(N(CC2CC2)CC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H30F3NO4/c1-33-17-23(26(32)34-2)22-6-4-3-5-20(22)16-35-21-11-12-25(24(13-21)27(28,29)30)31(14-18-7-8-18)15-19-9-10-19/h3-6,11-13,17-19H,7-10,14-16H2,1-2H3/b23-17+
InChIKeyCJRPZPCIVXNWNY-HAVVHWLPSA-N
MW489.53 g/mol
LogP6.07
Rot. Bonds11

About methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 59532492) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID59532492
Molecular FormulaC27H30F3NO4
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Namemethyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(N(CC2CC2)CC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H30F3NO4/c1-33-17-23(26(32)34-2)22-6-4-3-5-20(22)16-35-21-11-12-25(24(13-21)27(28,29)30)31(14-18-7-8-18)15-19-9-10-19/h3-6,11-13,17-19H,7-10,14-16H2,1-2H3/b23-17+
InChIKeyCJRPZPCIVXNWNY-HAVVHWLPSA-N
XLogP6.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-[2-[[4-[cyclopropylmethyl(methyl)amino]-2-fluorophenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 11682739
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 143156878
methyl (E)-3-methoxy-2-[2-[(9-oxofluoren-2-yl)oxymethyl]phenyl]prop-2-enoate
CID 71473031
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl (E)-2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 87775235
methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532503
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 59532492) is methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(N(CC2CC2)CC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is CJRPZPCIVXNWNY-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-33-17-23(26(32)34-2)22-6-4-3-5-20(22)16-35-21-11-12-25(24(13-21)27(28,29)30)31(14-18-7-8-18)15-19-9-10-19/h3-6,11-13,17-19H,7-10,14-16H2,1-2H3/b23-17+.
What are the key properties of methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 489.53 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 59532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).