ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate

C43H55ClN2O5S — CID 142176513

IUPACethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate
SMILESCCC/C=C1\C=CC=CN1/C(Cc1cc(C2C=CSC2)ccc1OCC(=O)OCC)=C(\C)CN(CCC(C)C)C(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C43H55ClN2O5S/c1-8-10-13-36-14-11-12-21-46(36)40(25-35-24-33(34-20-23-52-29-34)15-18-41(35)50-28-42(47)49-9-2)32(7)27-45(22-19-30(3)4)43(48)38-17-16-37(26-39(38)44)51-31(5)6/h11-18,20-21,23-24,26,30-31,34H,8-10,19,22,25,27-29H2,1-7H3/b36-13+,40-32+
InChIKeyPBDJHNVEZBSNII-PSDFIOKISA-N
MW747.44 g/mol
LogP10.49
Rot. Bonds18

About ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate

ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate (PubChem CID 142176513) has the molecular formula C43H55ClN2O5S and a molecular weight of 747.44 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate
PubChem CID142176513
Molecular FormulaC43H55ClN2O5S
Molecular Weight747.44 g/mol
Exact Mass746.35
IUPAC Nameethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate
SMILESCCC/C=C1\C=CC=CN1/C(Cc1cc(C2C=CSC2)ccc1OCC(=O)OCC)=C(\C)CN(CCC(C)C)C(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C43H55ClN2O5S/c1-8-10-13-36-14-11-12-21-46(36)40(25-35-24-33(34-20-23-52-29-34)15-18-41(35)50-28-42(47)49-9-2)32(7)27-45(22-19-30(3)4)43(48)38-17-16-37(26-39(38)44)51-31(5)6/h11-18,20-21,23-24,26,30-31,34H,8-10,19,22,25,27-29H2,1-7H3/b36-13+,40-32+
InChIKeyPBDJHNVEZBSNII-PSDFIOKISA-N
XLogP10.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.44
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
2-chloro-N-(3-methylbutyl)-4-propan-2-yloxybenzamide
CID 142077202
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
N-(2-amino-2-oxoethyl)-2,5-dichloro-N-(3-methylbutyl)benzamide
CID 156846570
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]-propylamino]acetate
CID 112843696
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate
CID 70179414
ethyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038606
propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045083
5-amino-2-chloro-N,N-bis(3-methylbutyl)benzamide
CID 61106628
ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 86621183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate (CID 142176513) is ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate is CCC/C=C1\C=CC=CN1/C(Cc1cc(C2C=CSC2)ccc1OCC(=O)OCC)=C(\C)CN(CCC(C)C)C(=O)c1ccc(OC(C)C)cc1Cl.
What is the InChIKey of ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate?
The InChIKey is PBDJHNVEZBSNII-PSDFIOKISA-N. The full InChI is InChI=1S/C43H55ClN2O5S/c1-8-10-13-36-14-11-12-21-46(36)40(25-35-24-33(34-20-23-52-29-34)15-18-41(35)50-28-42(47)49-9-2)32(7)27-45(22-19-30(3)4)43(48)38-17-16-37(26-39(38)44)51-31(5)6/h11-18,20-21,23-24,26,30-31,34H,8-10,19,22,25,27-29H2,1-7H3/b36-13+,40-32+.
What are the key properties of ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate?
ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate has a molecular weight of 747.44 g/mol, XLogP of 10.49, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate is sourced from PubChem (CID 142176513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).