methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate

C31H29NO3 — CID 155929577

IUPACmethyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate
SMILESCOC(=O)C(C/C(C)=C(\CO)c1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO3/c1-22(28(21-33)27-18-17-23-11-9-10-16-26(23)20-27)19-29(31(34)35-2)32-30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-18,20,29,33H,19,21H2,1-2H3/b28-22+
InChIKeyYCNUDRLUINRPRH-XAYXJRQQSA-N
MW463.58 g/mol
LogP6.07
Rot. Bonds8

About methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate

methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate (PubChem CID 155929577) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate
PubChem CID155929577
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Namemethyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate
SMILESCOC(=O)C(C/C(C)=C(\CO)c1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO3/c1-22(28(21-33)27-18-17-23-11-9-10-16-26(23)20-27)19-29(31(34)35-2)32-30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-18,20,29,33H,19,21H2,1-2H3/b28-22+
InChIKeyYCNUDRLUINRPRH-XAYXJRQQSA-N
XLogP6.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate?
The IUPAC name of methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate (CID 155929577) is methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate.
What is the SMILES notation for methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate?
The canonical SMILES for methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate is COC(=O)C(C/C(C)=C(\CO)c1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate?
The InChIKey is YCNUDRLUINRPRH-XAYXJRQQSA-N. The full InChI is InChI=1S/C31H29NO3/c1-22(28(21-33)27-18-17-23-11-9-10-16-26(23)20-27)19-29(31(34)35-2)32-30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-18,20,29,33H,19,21H2,1-2H3/b28-22+.
What are the key properties of methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate?
methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate has a molecular weight of 463.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzhydrylideneamino)-6-hydroxy-4-methyl-5-naphthalen-2-ylhex-4-enoate is sourced from PubChem (CID 155929577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).