sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride

C25H28Cl2NNaO5 — CID 173031163

IUPACsodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride
SMILESCOC1(c2ccc(C=CCC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)CCCOCC1.[H-].[Na+]
InChIInChI=1S/C25H27Cl2NO5.Na.H/c1-32-25(13-4-15-33-16-14-25)18-11-9-17(10-12-18)5-2-8-21(24(30)31)28-23(29)22-19(26)6-3-7-20(22)27;;/h2-3,5-7,9-12,21H,4,8,13-16H2,1H3,(H,28,29)(H,30,31);;/q;+1;-1
InChIKeyCDGQQVLSQHPUDA-UHFFFAOYSA-N
MW516.40 g/mol
LogP2.44
Rot. Bonds8

About sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride

sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride (PubChem CID 173031163) has the molecular formula C25H28Cl2NNaO5 and a molecular weight of 516.40 g/mol. Its IUPAC name is sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride.

Molecular Properties

Compound Namesodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride
PubChem CID173031163
Molecular FormulaC25H28Cl2NNaO5
Molecular Weight516.40 g/mol
Exact Mass515.12
IUPAC Namesodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride
SMILESCOC1(c2ccc(C=CCC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)CCCOCC1.[H-].[Na+]
InChIInChI=1S/C25H27Cl2NO5.Na.H/c1-32-25(13-4-15-33-16-14-25)18-11-9-17(10-12-18)5-2-8-21(24(30)31)28-23(29)22-19(26)6-3-7-20(22)27;;/h2-3,5-7,9-12,21H,4,8,13-16H2,1H3,(H,28,29)(H,30,31);;/q;+1;-1
InChIKeyCDGQQVLSQHPUDA-UHFFFAOYSA-N
XLogP2.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride?
The IUPAC name of sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride (CID 173031163) is sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride.
What is the SMILES notation for sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride?
The canonical SMILES for sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride is COC1(c2ccc(C=CCC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)CCCOCC1.[H-].[Na+].
What is the InChIKey of sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride?
The InChIKey is CDGQQVLSQHPUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO5.Na.H/c1-32-25(13-4-15-33-16-14-25)18-11-9-17(10-12-18)5-2-8-21(24(30)31)28-23(29)22-19(26)6-3-7-20(22)27;;/h2-3,5-7,9-12,21H,4,8,13-16H2,1H3,(H,28,29)(H,30,31);;/q;+1;-1.
What are the key properties of sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride?
sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride has a molecular weight of 516.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(2,6-dichlorobenzoyl)amino]-5-[4-(4-methoxyoxepan-4-yl)phenyl]pent-4-enoic acid;hydride is sourced from PubChem (CID 173031163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).