N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C30H30ClN3O4 — CID 11145871

IUPACN-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(N(C(=O)C2CCCC2)C(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C30H30ClN3O4/c31-25-17-21(14-16-27(25)35)28(36)33-32-18-22-13-15-26(24-12-6-5-11-23(22)24)34(29(37)19-7-1-2-8-19)30(38)20-9-3-4-10-20/h5-6,11-20,35H,1-4,7-10H2,(H,33,36)/b32-18+
InChIKeyBMZXXAOCEGOJRW-KCSSXMTESA-N
MW532.04 g/mol
LogP6.20
Rot. Bonds6

About N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 11145871) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID11145871
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC NameN-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(N(C(=O)C2CCCC2)C(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C30H30ClN3O4/c31-25-17-21(14-16-27(25)35)28(36)33-32-18-22-13-15-26(24-12-6-5-11-23(22)24)34(29(37)19-7-1-2-8-19)30(38)20-9-3-4-10-20/h5-6,11-20,35H,1-4,7-10H2,(H,33,36)/b32-18+
InChIKeyBMZXXAOCEGOJRW-KCSSXMTESA-N
XLogP6.20
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 11145871) is N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is O=C(N/N=C/c1ccc(N(C(=O)C2CCCC2)C(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is BMZXXAOCEGOJRW-KCSSXMTESA-N. The full InChI is InChI=1S/C30H30ClN3O4/c31-25-17-21(14-16-27(25)35)28(36)33-32-18-22-13-15-26(24-12-6-5-11-23(22)24)34(29(37)19-7-1-2-8-19)30(38)20-9-3-4-10-20/h5-6,11-20,35H,1-4,7-10H2,(H,33,36)/b32-18+.
What are the key properties of N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 532.04 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[bis(cyclopentanecarbonyl)amino]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 11145871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).