2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

C27H25Cl2NO7 — CID 19073565

IUPAC2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H25Cl2NO7/c1-15(30-24(31)13-20(26(34)35)14-25(32)33)23(11-16-6-9-21(28)22(29)10-16)37-27(36)19-8-7-17-4-2-3-5-18(17)12-19/h2-10,12,15,20,23H,11,13-14H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeySSNLPOQCXGVQIA-UHFFFAOYSA-N
MW546.40 g/mol
LogP4.99
Rot. Bonds11

About 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073565) has the molecular formula C27H25Cl2NO7 and a molecular weight of 546.40 g/mol. Its IUPAC name is 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073565
Molecular FormulaC27H25Cl2NO7
Molecular Weight546.40 g/mol
Exact Mass545.10
IUPAC Name2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H25Cl2NO7/c1-15(30-24(31)13-20(26(34)35)14-25(32)33)23(11-16-6-9-21(28)22(29)10-16)37-27(36)19-8-7-17-4-2-3-5-18(17)12-19/h2-10,12,15,20,23H,11,13-14H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeySSNLPOQCXGVQIA-UHFFFAOYSA-N
XLogP4.99
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073565) is 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is SSNLPOQCXGVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO7/c1-15(30-24(31)13-20(26(34)35)14-25(32)33)23(11-16-6-9-21(28)22(29)10-16)37-27(36)19-8-7-17-4-2-3-5-18(17)12-19/h2-10,12,15,20,23H,11,13-14H2,1H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 546.40 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).