N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide

C27H28ClIN2O5 — CID 126325701

IUPACN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(OCC)c2)cc1OCC
InChIInChI=1S/C27H28ClIN2O5/c1-4-33-23-12-9-20(15-24(23)34-5-2)27(32)31-30-16-19-13-22(29)26(25(14-19)35-6-3)36-17-18-7-10-21(28)11-8-18/h7-16H,4-6,17H2,1-3H3,(H,31,32)/b30-16+
InChIKeyIFMRIWOZISMJCC-OKCVXOCRSA-N
MW622.89 g/mol
LogP6.48
Rot. Bonds12

About N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126325701) has the molecular formula C27H28ClIN2O5 and a molecular weight of 622.89 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126325701
Molecular FormulaC27H28ClIN2O5
Molecular Weight622.89 g/mol
Exact Mass622.07
IUPAC NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(OCC)c2)cc1OCC
InChIInChI=1S/C27H28ClIN2O5/c1-4-33-23-12-9-20(15-24(23)34-5-2)27(32)31-30-16-19-13-22(29)26(25(14-19)35-6-3)36-17-18-7-10-21(28)11-8-18/h7-16H,4-6,17H2,1-3H3,(H,31,32)/b30-16+
InChIKeyIFMRIWOZISMJCC-OKCVXOCRSA-N
XLogP6.48
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
4-chloro-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195467
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126060089
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
CID 5026063
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126325701) is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(OCC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is IFMRIWOZISMJCC-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H28ClIN2O5/c1-4-33-23-12-9-20(15-24(23)34-5-2)27(32)31-30-16-19-13-22(29)26(25(14-19)35-6-3)36-17-18-7-10-21(28)11-8-18/h7-16H,4-6,17H2,1-3H3,(H,31,32)/b30-16+.
What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 622.89 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126325701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).