2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid

C28H27Cl2NO5 — CID 19073581

IUPAC2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(/C=C/c1cccc2ccccc12)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2NO5/c1-17(31-26(32)15-22(28(35)36)16-27(33)34)21(13-18-9-12-24(29)25(30)14-18)11-10-20-7-4-6-19-5-2-3-8-23(19)20/h2-12,14,17,21-22H,13,15-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b11-10+
InChIKeyUFZXSOMTTXUOKZ-ZHACJKMWSA-N
MW528.43 g/mol
LogP6.09
Rot. Bonds11

About 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073581) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073581
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(/C=C/c1cccc2ccccc12)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2NO5/c1-17(31-26(32)15-22(28(35)36)16-27(33)34)21(13-18-9-12-24(29)25(30)14-18)11-10-20-7-4-6-19-5-2-3-8-23(19)20/h2-12,14,17,21-22H,13,15-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b11-10+
InChIKeyUFZXSOMTTXUOKZ-ZHACJKMWSA-N
XLogP6.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073603
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
CID 118438240
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid
CID 11522358
methyl (E)-2-hydroxy-4-naphthalen-1-ylbut-3-enoate
CID 101381635
3-(3,4-dichlorophenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100573076
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073581) is 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(/C=C/c1cccc2ccccc12)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is UFZXSOMTTXUOKZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c1-17(31-26(32)15-22(28(35)36)16-27(33)34)21(13-18-9-12-24(29)25(30)14-18)11-10-20-7-4-6-19-5-2-3-8-23(19)20/h2-12,14,17,21-22H,13,15-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b11-10+.
What are the key properties of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 528.43 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).