2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane

C49H68ClNO4 — CID 145267681

IUPAC2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane
SMILESC=C(C)/C=C(/CC(NC(=O)c1ccc(Cl)cc1)C(=C)OCCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)c1ccccc1C.CC.CC
InChIInChI=1S/C45H56ClNO4.2C2H6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(48)51-33-32-50-38(5)43(47-45(49)39-28-30-41(46)31-29-39)35-40(34-36(2)3)42-26-24-23-25-37(42)4;2*1-2/h7-8,10-11,13-14,16-17,19-20,23-26,28-31,34,43H,2,5-6,9,12,15,18,21-22,27,32-33,35H2,1,3-4H3,(H,47,49);2*1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-,40-34-;;
InChIKeySAUDSVDOPWPPHX-VXHRDEQJSA-N
MW770.54 g/mol
LogP13.84
Rot. Bonds24

About 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane

2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane (PubChem CID 145267681) has the molecular formula C49H68ClNO4 and a molecular weight of 770.54 g/mol. Its IUPAC name is 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane.

Molecular Properties

Compound Name2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane
PubChem CID145267681
Molecular FormulaC49H68ClNO4
Molecular Weight770.54 g/mol
Exact Mass769.48
IUPAC Name2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane
SMILESC=C(C)/C=C(/CC(NC(=O)c1ccc(Cl)cc1)C(=C)OCCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)c1ccccc1C.CC.CC
InChIInChI=1S/C45H56ClNO4.2C2H6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(48)51-33-32-50-38(5)43(47-45(49)39-28-30-41(46)31-29-39)35-40(34-36(2)3)42-26-24-23-25-37(42)4;2*1-2/h7-8,10-11,13-14,16-17,19-20,23-26,28-31,34,43H,2,5-6,9,12,15,18,21-22,27,32-33,35H2,1,3-4H3,(H,47,49);2*1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-,40-34-;;
InChIKeySAUDSVDOPWPPHX-VXHRDEQJSA-N
XLogP13.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.54
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane with MolForge

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Related Compounds

2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate
CID 123785860
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid
CID 123406968
2-(4-chlorophenoxy)ethyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32510530
2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 21044050
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
CID 164814215
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane?
The IUPAC name of 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane (CID 145267681) is 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane.
What is the SMILES notation for 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane?
The canonical SMILES for 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane is C=C(C)/C=C(/CC(NC(=O)c1ccc(Cl)cc1)C(=C)OCCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)c1ccccc1C.CC.CC.
What is the InChIKey of 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane?
The InChIKey is SAUDSVDOPWPPHX-VXHRDEQJSA-N. The full InChI is InChI=1S/C45H56ClNO4.2C2H6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(48)51-33-32-50-38(5)43(47-45(49)39-28-30-41(46)31-29-39)35-40(34-36(2)3)42-26-24-23-25-37(42)4;2*1-2/h7-8,10-11,13-14,16-17,19-20,23-26,28-31,34,43H,2,5-6,9,12,15,18,21-22,27,32-33,35H2,1,3-4H3,(H,47,49);2*1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-,40-34-;;.
What are the key properties of 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane?
2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane has a molecular weight of 770.54 g/mol, XLogP of 13.84, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-3-[(4-chlorobenzoyl)amino]-7-methyl-5-(2-methylphenyl)octa-1,5,7-trien-2-yl]oxyethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;ethane is sourced from PubChem (CID 145267681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).