(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one

C23H24O5 — CID 177487942

IUPAC(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
SMILESCOc1cc(/C=C2/CCCC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C23H24O5/c1-27-21-13-15(7-9-19(21)24)11-17-5-3-4-6-18(23(17)26)12-16-8-10-20(25)22(14-16)28-2/h7-14,24-25H,3-6H2,1-2H3/b17-11-,18-12-
InChIKeyQWSQWPYKRISGNM-WHYMJUELSA-N
MW380.44 g/mol
LogP4.73
Rot. Bonds4

About (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one

(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one (PubChem CID 177487942) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
PubChem CID177487942
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
SMILESCOc1cc(/C=C2/CCCC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C23H24O5/c1-27-21-13-15(7-9-19(21)24)11-17-5-3-4-6-18(23(17)26)12-16-8-10-20(25)22(14-16)28-2/h7-14,24-25H,3-6H2,1-2H3/b17-11-,18-12-
InChIKeyQWSQWPYKRISGNM-WHYMJUELSA-N
XLogP4.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
CID 20842383
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one?
The IUPAC name of (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one (CID 177487942) is (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one.
What is the SMILES notation for (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one?
The canonical SMILES for (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one is COc1cc(/C=C2/CCCC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O.
What is the InChIKey of (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one?
The InChIKey is QWSQWPYKRISGNM-WHYMJUELSA-N. The full InChI is InChI=1S/C23H24O5/c1-27-21-13-15(7-9-19(21)24)11-17-5-3-4-6-18(23(17)26)12-16-8-10-20(25)22(14-16)28-2/h7-14,24-25H,3-6H2,1-2H3/b17-11-,18-12-.
What are the key properties of (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one?
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one has a molecular weight of 380.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 177487942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).