[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate

C30H37NO4 — CID 10205778

IUPAC[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-27(24-9-7-6-8-10-24)28-19-23(20-32)11-16-29(28)35-30(33)25-12-14-26(34-5)15-13-25/h6-16,19,21-22,27,32H,17-18,20H2,1-5H3
InChIKeyQUNXUCGMFQRLGW-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.05
Rot. Bonds11

About [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate

[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate (PubChem CID 10205778) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate
PubChem CID10205778
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-27(24-9-7-6-8-10-24)28-19-23(20-32)11-16-29(28)35-30(33)25-12-14-26(34-5)15-13-25/h6-16,19,21-22,27,32H,17-18,20H2,1-5H3
InChIKeyQUNXUCGMFQRLGW-UHFFFAOYSA-N
XLogP6.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 6918558
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CID 9849808
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CID 10741453
CID 10741453
CID 10049865
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CID 10432785
CID 10432785
CID 10525218
CID 10525218
CID 11485192
CID 11485192
CID 15749430
CID 15749430
CID 15749431
CID 15749431
CID 44271504
CID 44271504
CID 45259377
CID 45259377
CID 24868003
CID 24868003

Frequently Asked Questions

What is the IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate (CID 10205778) is [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)cc1.
What is the InChIKey of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate?
The InChIKey is QUNXUCGMFQRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-27(24-9-7-6-8-10-24)28-19-23(20-32)11-16-29(28)35-30(33)25-12-14-26(34-5)15-13-25/h6-16,19,21-22,27,32H,17-18,20H2,1-5H3.
What are the key properties of [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate?
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate has a molecular weight of 475.63 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 10205778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).