ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate

C22H26FNO6 — CID 131974505

IUPACethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H26FNO6/c1-7-30-22(25)13(2)20(14-8-9-17(26-3)16(23)10-14)24-15-11-18(27-4)21(29-6)19(12-15)28-5/h8-12,20,24H,2,7H2,1,3-6H3/t20-/m1/s1
InChIKeyDKURVTLLQGNDAN-HXUWFJFHSA-N
MW419.45 g/mol
LogP4.13
Rot. Bonds10

About ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate

ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate (PubChem CID 131974505) has the molecular formula C22H26FNO6 and a molecular weight of 419.45 g/mol. Its IUPAC name is ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate
PubChem CID131974505
Molecular FormulaC22H26FNO6
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Nameethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H26FNO6/c1-7-30-22(25)13(2)20(14-8-9-17(26-3)16(23)10-14)24-15-11-18(27-4)21(29-6)19(12-15)28-5/h8-12,20,24H,2,7H2,1,3-6H3/t20-/m1/s1
InChIKeyDKURVTLLQGNDAN-HXUWFJFHSA-N
XLogP4.13
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate
CID 118360692
2-[(3-chloro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoic acid
CID 137456531
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
2-(3-fluoro-4-methoxyphenyl)-2-(methylamino)acetamide
CID 65096535
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate (CID 131974505) is ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate is C=C(C(=O)OCC)[C@@H](Nc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate?
The InChIKey is DKURVTLLQGNDAN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FNO6/c1-7-30-22(25)13(2)20(14-8-9-17(26-3)16(23)10-14)24-15-11-18(27-4)21(29-6)19(12-15)28-5/h8-12,20,24H,2,7H2,1,3-6H3/t20-/m1/s1.
What are the key properties of ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate?
ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate has a molecular weight of 419.45 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyanilino)methyl]prop-2-enoate is sourced from PubChem (CID 131974505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).