1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol

C31H30O5 — CID 177471774

IUPAC1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol
SMILESCOc1cc(O)c(-c2c(O)ccc3cc(OC(C)C)ccc23)c2ccc3cc(OC(C)C)ccc3c12
InChIInChI=1S/C31H30O5/c1-17(2)35-21-8-11-23-19(14-21)6-10-25-29(23)28(34-5)16-27(33)31(25)30-24-12-9-22(36-18(3)4)15-20(24)7-13-26(30)32/h6-18,32-33H,1-5H3
InChIKeyITYRYCGMIYPJBA-UHFFFAOYSA-N
MW482.58 g/mol
LogP7.81
Rot. Bonds6

About 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol

1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol (PubChem CID 177471774) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol
PubChem CID177471774
Molecular FormulaC31H30O5
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Name1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol
SMILESCOc1cc(O)c(-c2c(O)ccc3cc(OC(C)C)ccc23)c2ccc3cc(OC(C)C)ccc3c12
InChIInChI=1S/C31H30O5/c1-17(2)35-21-8-11-23-19(14-21)6-10-25-29(23)28(34-5)16-27(33)31(25)30-24-12-9-22(36-18(3)4)15-20(24)7-13-26(30)32/h6-18,32-33H,1-5H3
InChIKeyITYRYCGMIYPJBA-UHFFFAOYSA-N
XLogP7.81
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol?
The IUPAC name of 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol (CID 177471774) is 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol.
What is the SMILES notation for 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol?
The canonical SMILES for 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol is COc1cc(O)c(-c2c(O)ccc3cc(OC(C)C)ccc23)c2ccc3cc(OC(C)C)ccc3c12.
What is the InChIKey of 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol?
The InChIKey is ITYRYCGMIYPJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O5/c1-17(2)35-21-8-11-23-19(14-21)6-10-25-29(23)28(34-5)16-27(33)31(25)30-24-12-9-22(36-18(3)4)15-20(24)7-13-26(30)32/h6-18,32-33H,1-5H3.
What are the key properties of 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol?
1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol has a molecular weight of 482.58 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-propan-2-yloxynaphthalen-1-yl)-4-methoxy-7-propan-2-yloxyphenanthren-2-ol is sourced from PubChem (CID 177471774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).