(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C39H47Cl2N3O4 — CID 142930162

IUPAC(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESC/C=C(C)\C=C(Cl)/C=C/Cl.CC.CC.O=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2ccc(-c3ccc(CO)cc3)cc2)cc1
InChIInChI=1S/C27H25N3O4.C8H10Cl2.2C2H6/c31-18-20-3-5-21(6-4-20)22-9-11-23(12-10-22)25-13-16-29-30(25)17-19-1-7-24(8-2-19)27(34)28-15-14-26(32)33;1-3-7(2)6-8(10)4-5-9;2*1-2/h1-13,16,31H,14-15,17-18H2,(H,28,34)(H,32,33);3-6H,1-2H3;2*1-2H3/b;5-4+,7-3-,8-6+;;
InChIKeyMHTOVKUZBVUOEP-LRKDNTJJSA-N
MW692.73 g/mol
LogP9.84
Rot. Bonds11

About (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 142930162) has the molecular formula C39H47Cl2N3O4 and a molecular weight of 692.73 g/mol. Its IUPAC name is (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID142930162
Molecular FormulaC39H47Cl2N3O4
Molecular Weight692.73 g/mol
Exact Mass691.29
IUPAC Name(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESC/C=C(C)\C=C(Cl)/C=C/Cl.CC.CC.O=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2ccc(-c3ccc(CO)cc3)cc2)cc1
InChIInChI=1S/C27H25N3O4.C8H10Cl2.2C2H6/c31-18-20-3-5-21(6-4-20)22-9-11-23(12-10-22)25-13-16-29-30(25)17-19-1-7-24(8-2-19)27(34)28-15-14-26(32)33;1-3-7(2)6-8(10)4-5-9;2*1-2/h1-13,16,31H,14-15,17-18H2,(H,28,34)(H,32,33);3-6H,1-2H3;2*1-2H3/b;5-4+,7-3-,8-6+;;
InChIKeyMHTOVKUZBVUOEP-LRKDNTJJSA-N
XLogP9.84
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.73
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930188
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CID 58626801
4-(hydroxymethyl)-N-(trimethylsilylmethyl)benzamide
CID 174748674
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930090
acetic acid;N-(2-aminoethyl)-4-(hydroxymethyl)benzamide
CID 67918850
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11541331
3-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]amino]propanoic acid
CID 43354760
N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 78806761
N-[3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]benzamide
CID 51233551

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 142930162) is (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is C/C=C(C)\C=C(Cl)/C=C/Cl.CC.CC.O=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2ccc(-c3ccc(CO)cc3)cc2)cc1.
What is the InChIKey of (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is MHTOVKUZBVUOEP-LRKDNTJJSA-N. The full InChI is InChI=1S/C27H25N3O4.C8H10Cl2.2C2H6/c31-18-20-3-5-21(6-4-20)22-9-11-23(12-10-22)25-13-16-29-30(25)17-19-1-7-24(8-2-19)27(34)28-15-14-26(32)33;1-3-7(2)6-8(10)4-5-9;2*1-2/h1-13,16,31H,14-15,17-18H2,(H,28,34)(H,32,33);3-6H,1-2H3;2*1-2H3/b;5-4+,7-3-,8-6+;;.
What are the key properties of (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
(1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 692.73 g/mol, XLogP of 9.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-1,3-dichloro-5-methylhepta-1,3,5-triene;ethane;3-[[4-[[5-[4-[4-(hydroxymethyl)phenyl]phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142930162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).