3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen

C26H31Cl2N3O4 — CID 172964646

IUPAC3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
SMILESCc1cc(OCCNC(CO)Cc2ccc(Cl)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.[H][H].[H][H]
InChIInChI=1S/C26H27Cl2N3O4.2H2/c1-17-12-23(35-11-10-29-22(16-32)13-18-2-6-21(27)7-3-18)8-4-20(17)15-30-31-26(34)19-5-9-25(33)24(28)14-19;;/h2-9,12,14-15,22,29,32-33H,10-11,13,16H2,1H3,(H,31,34);2*1H/b30-15+;;
InChIKeyMQGVBIGFVPVAKO-RTXDERPASA-N
MW520.46 g/mol
LogP4.84
Rot. Bonds11

About 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen

3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen (PubChem CID 172964646) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
PubChem CID172964646
Molecular FormulaC26H31Cl2N3O4
Molecular Weight520.46 g/mol
Exact Mass519.17
IUPAC Name3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
SMILESCc1cc(OCCNC(CO)Cc2ccc(Cl)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.[H][H].[H][H]
InChIInChI=1S/C26H27Cl2N3O4.2H2/c1-17-12-23(35-11-10-29-22(16-32)13-18-2-6-21(27)7-3-18)8-4-20(17)15-30-31-26(34)19-5-9-25(33)24(28)14-19;;/h2-9,12,14-15,22,29,32-33H,10-11,13,16H2,1H3,(H,31,34);2*1H/b30-15+;;
InChIKeyMQGVBIGFVPVAKO-RTXDERPASA-N
XLogP4.84
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 90971388
3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
CID 172918059
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide
CID 91205707
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen
CID 172922907
3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419292
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419230
N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091758
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen (CID 172964646) is 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen is Cc1cc(OCCNC(CO)Cc2ccc(Cl)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.[H][H].[H][H].
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
The InChIKey is MQGVBIGFVPVAKO-RTXDERPASA-N. The full InChI is InChI=1S/C26H27Cl2N3O4.2H2/c1-17-12-23(35-11-10-29-22(16-32)13-18-2-6-21(27)7-3-18)8-4-20(17)15-30-31-26(34)19-5-9-25(33)24(28)14-19;;/h2-9,12,14-15,22,29,32-33H,10-11,13,16H2,1H3,(H,31,34);2*1H/b30-15+;;.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen?
3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen has a molecular weight of 520.46 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]amino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen is sourced from PubChem (CID 172964646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).